SDF/Mol File of D-Penicillamine (C5H11NO2S)
Identification of D-Penicillamine Chemical Compound
Chemical Formula | C5H11NO2S |
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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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of D-Penicillamine is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of D-Penicillamine molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying D-Penicillamine Molecule
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Chemical structure of D-Penicillamine
By visualizing the structure data file (SDF/MOL File) above, 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 and the chemical bonds that hold the atoms together.
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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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of D-Penicillamine
The chemical formula of D-Penicillamine is given in chemical formula page of D-Penicillamine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of D-Penicillamine
An alternative way of expressing structural information in text format 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.
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Other names (synonyms) or registry numbers of D-Penicillamine
The D-Penicillamine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of D-Penicillamine including the registry numbers are listed 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
D-Penicillamine Identification Summary Frequently Asked Questions (FAQs)
What’s the D-Penicillamine formula? |
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C5H11NO2S |
How many atoms and what elements are included in the D-Penicillamine molecule? |
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 kind of bonds are 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 D-Penicillamine’s molar mass? |
149.21134 g/mol |
What’s the SMILES structure of D-Penicillamine? |
CC(C)(S)C(N)C(O)=O |
What’s the InChI code 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 format of D-Penicillamine? |
VVNCNSJFMMFHPL-VKHMYHEASA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).