Formula of D-Penicillamine (C5H11NO2S)
Identification of D-Penicillamine Chemical Compound
| Chemical Formula | C5H11NO2S |
|---|---|
| Molecular Weight | 149.21134 g/mol |
| IUPAC Name | (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid |
| SMILES String | CC(C)(S)C(N)C(O)=O |
| InChI | InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1 |
| InChIKey | VVNCNSJFMMFHPL-VKHMYHEASA-N |
Chemical Formula Description
The D-Penicillamine molecule contains a total of 20 atom(s). There are 11 Hydrogen atom(s), 5 Carbon atom(s), 1 Nitrogen atom(s), 2 Oxygen atom(s) and 1 Sulfur atom(s). A chemical formula of D-Penicillamine can therefore be written as:
C5H11NO2S
The chemical formula of D-Penicillamine shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
More Properties of D-Penicillamine
For physicochemical, thermodynamic, transport, spectra, and other property data & information, the followings are available from “Mol-Instincts”, a chemical database based on quantum mechanics:
- Absolute Entropy of Ideal Gas
- Acentric Factor
- Critical Compressibility Factor
- Critical Pressure
- Critical Temperature
- Critical Volume
- Dipole Moment
- Enthalpy of Formation
- Enthalpy of Fusion
- Gibbs Energy of Formation
- Liquid Molar Volume
- Enthalpy of Combustion
- Normal Boiling Point
- Radius of Gyration
- Refractive Index
- Solubility Parameter
- Standard State Absolute Entropy
- Standard State Enthalpy of Formation
- Standard State Gibbs Energy of Formation
- Van Der Waals Area
- Van Der Waals Reduced Volume
- Magnetic Susceptibility
- Ionization Potential
- Electron affinity
- Flash Point
- Parachor
- Lower Flammability Limit Temperature
- Lower Flammability Limit Volume Percent
- Upper Flammability Limit Temperature
- Upper Flammability Limit Volume Percent
- Liquid Density
- Heat of Vaporization at 298.15K
- Heat of Vaporization at Normal Boiling Point
- LogP (Octanol-Water Partition Coefficient)
- LogS (Water Solubility)
- Number of Acceptor Atoms for H-bonds
- Number of Donor Atoms for H-bonds
- Ghose-Crippen Molar Refractivity
- Ghose-Crippen Octanol-Water Partition Coefficient (logP)
- Moriguchi Octanol-Water Partition Coefficient (logP)
- Lipinski Alert Index
- Drug-likeness
- Activity Score for GPCR Ligands
- Activity Score for Ion Channel Modulators
- Activity Score for Kinase Inhibitors
Additional Information for Identifying D-Penicillamine Molecule
-
Structure Data File (SDF/MOL File) of D-Penicillamine
The structure data file (SDF/MOL File) of D-Penicillamine is available for download in the SDF page of D-Penicillamine providing the information about the atoms, bonds, connectivity and coordinates of D-Penicillamine, which is not completely available in the chemical formula representation. The D-Penicillamine structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
-
Chemical structure of D-Penicillamine
The chemical structure image of D-Penicillamine is available in chemical structure page of D-Penicillamine, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of D-Penicillamine and the chemical bonds that hold the atoms together.
-
Molecular weight of D-Penicillamine
The molecular weight of D-Penicillamine is available in molecular weight page of D-Penicillamine, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of D-Penicillamine.
-
InChI (IUPAC International Chemical Identifier) information of D-Penicillamine
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of D-Penicillamine is:
InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1
It can provide a standard way to encode the molecular information of D-Penicillamine to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of D-Penicillamine is:
InChIKey=VVNCNSJFMMFHPL-VKHMYHEASA-N
The InChIKey may allow easier web searches for D-Penicillamine, but it needs to be linked to the full InChI to get back to the original structure of the D-Penicillamine since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of D-Penicillamine
The D-Penicillamine compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of D-Penicillamine including the registry numbers is given below, if available:
- T6647376
- Cupriminereg
- Penicillamine, United States Pharmacopeia (USP) Reference Standard
- (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid3-sulfanyl-D-valine
- Penicillamine, European Pharmacopoeia (EP) Reference Standard
- Depen;Distamine;D-Mercaptovaline;D-Penamine;Kuprenil;Cuprimine
- (2S)-2-azanyl-3-methyl-3-sulfanyl-butanoic acid;hydrochloride
- (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;hydrochloride
- (2S)-2-amino-3-mercapto-3-methylbutanoic acid;hydrochloride
- (2S)-2-amino-3-mercapto-3-methyl-butyric acid;hydrochloride
- K-9599
- EN300-52608
- CAS-52-67-5
- RTR-032192
- BDBM50217941
- ANW-31517
- HY-B0300
- CPD-7702
- BDBM39346
- GTPL7264
- D-Penicillamine, 98-101%
- D010396
- Epitope ID:113237
- GNN1DV99GX
- Penicillamine [USAN:USP:INN:BAN:JAN]
- D-(-) penicillamine
- Depen Tab 250mg
- 3-Thio-D-valine
- 3,3-Dimethyl-D(-)-cysteine
- Atamir
- beta,beta Dimethylcysteine
- Penicillaminate, Copper
- D 3 Mercaptovaline
- 16414-54-3
- D Penicillamine
- D-(-)-2-Amino-3-mercapto-3-methylbutanoic acid
- P-1280
- D00496
- P0147
- MFCD00064302
- Distamine
- (2S)-2-amino-3-methyl-3-sulfanyl-butanoic acid
- 3-Mercaptovaline
- Metalcaptase (*Hydrochloride*)
- Penicillamine (JAN/USP/INN)
- Bio-0578
- Distamine (*Hydrochloride*)
- alpha-Amino-beta-methyl-beta-mercaptobutyric acid
- 3,3-Dimethyl-D-cysteine
- Penicillamine [USAN:INN:BAN:JAN]
- Depen (TN)
- D-beta-Mercaptovaline
- (S)-2-amino-3-mercapto-3-methylbutanoic acid
- Cuprimine (TN)
- (D)-PENICILLAMINE
- D-Penicyllamine
- H-D-Pen-OH
- Sufortan
- Penicilllamine
- Copper penicillaminate
- Valine, 3-mercapto-, D-
- Reduced D-penicillamine
- Penicillaminum [INN-Latin]
- Penicilamina [INN-Spanish]
- 3-sulfanyl-D-valine
- Penicillamina
- Reduced penicillamine
- d,3-Mercaptovaline
- (S)-Penicillamine
- (S)-Penicillamin
- Penicillamina [DCIT]
- D-Penicilamine
- beta,beta-Dimethylcysteine
- D-3-Mercaptovaline
- D-beta,beta-Dimethylcysteine
- Dimethylcysteine
- beta-Thiovaline
- Sufirtan
- Kuprenil
- Penicillaminum
- Penicilamina
- D-Valine, 3-mercapto-
- (S)-3,3-Dimethylcysteine
- D-Mercaptovaline
- Trolovol
- Perdolat
- Penicillamin
- Pendramine
- Metalcaptase
- Mercaptyl
- Depamine
- Cupripen
- Mercaptovaline
- D-Penamine
- Artamine
- (-)-Penicillamine
- Cuprenil
- 3-Mercapto-D-valine
- Depen
- D-(-)-Penicillamine
- 52-67-5
- Cuprimine
- penicillamine
- D-Penicillamine
Additional Outstanding Products
-
Chemtopia
Visit ChemTopia for further professional chemical information on the basis of a comprehensive intelligence networking platform for experts in the discipline around the globe.
-
SnaPeaks
Need to identify active compounds in your natural products? Then, try SnaPeaks – simply upload your MS/MS data and SnaPeaks will provide what’s in your natural products.
-
UnitPot
Conversion of complicated chemical-related units is no longer sophisticated with the aid of UnitPot. UnitPot is a noteworthy web-based scientific unit converter that comes with an intuitive user interface.
D-Penicillamine Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of D-Penicillamine? |
|---|
| C5H11NO2S |
| How many atoms and what are they in the D-Penicillamine structure? |
| 20 atom(s) - 11 Hydrogen atom(s), 5 Carbon atom(s), 1 Nitrogen atom(s), 2 Oxygen atom(s) and 1 Sulfur atom(s) |
| How many chemical bonds and what are they in the D-Penicillamine structure? |
| 19 bond(s) - 8 non-H bond(s), 1 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), 1 carboxylic acid(s) (aliphatic), 1 primary amine(s) (aliphatic), 1 hydroxyl group(s) and 1 thiol(s) |
| What’s the molecular weight of D-Penicillamine? |
| 149.21134 g/mol |
| What’s the SMILES string of D-Penicillamine? |
| CC(C)(S)C(N)C(O)=O |
| What’s the InChI of D-Penicillamine? |
| InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1 |
| What’s the InChIKey of D-Penicillamine? |
| VVNCNSJFMMFHPL-VKHMYHEASA-N |
203
The contents of this page can freely be shared if cited as follows:
Source: Mol-Instincts Chemical Database, Predicted on Quantum.
Please hyperlink "Mol-Instincts" to www.molinstincts.com.