Formula of Boc-N-Me-Arg(Tos)-OH (C19H30N4O6S)
Identification of Boc-N-Me-Arg(Tos)-OH Chemical Compound
Chemical Formula | C19H30N4O6S |
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Molecular Weight | 442.5297 g/mol |
IUPAC Name | (2S)-5-[(E)-[amino(4-methylbenzene)sulfonamidomethylidene]amino]-2-{[(tert-butoxy)carbonyl](methyl)amino}pentanoic acid |
SMILES String | CN(C(CCCN=C(N)NS(=O)(=O)c1ccc(C)cc1)C(O)=O)C(=O)OC(C)(C)C |
InChI | InChI=1S/C19H30N4O6S/c1-13-8-10-14(11-9-13)30(27,28)22-17(20)21-12-6-7-15(16(24)25)23(5)18(26)29-19(2,3)4/h8-11,15H,6-7,12H2,1-5H3,(H,24,25)(H3,20,21,22)/t15-/m0/s1 |
InChIKey | OTYPUFUDTDVBRU-HNNXBMFYSA-N |
Chemical Formula Description
The Boc-N-Me-Arg(Tos)-OH molecule contains a total of 60 atom(s). There are 30 Hydrogen atom(s), 19 Carbon atom(s), 4 Nitrogen atom(s), 6 Oxygen atom(s), and 1 Sulfur atom(s). A chemical formula of Boc-N-Me-Arg(Tos)-OH can therefore be written as:
C19H30N4O6S
The chemical formula of Boc-N-Me-Arg(Tos)-OH 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.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Boc-N-Me-Arg(Tos)-OH Molecule
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Structure Data File (SDF/MOL File) of Boc-N-Me-Arg(Tos)-OH
The structure data file (SDF/MOL File) of Boc-N-Me-Arg(Tos)-OH is available for download in the SDF page of Boc-N-Me-Arg(Tos)-OH providing the information about the atoms, bonds, connectivity and coordinates of Boc-N-Me-Arg(Tos)-OH, which is not completely available in the chemical formula representation. The Boc-N-Me-Arg(Tos)-OH structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Boc-N-Me-Arg(Tos)-OH
The chemical structure image of Boc-N-Me-Arg(Tos)-OH is available in chemical structure page of Boc-N-Me-Arg(Tos)-OH, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Boc-N-Me-Arg(Tos)-OH and the chemical bonds that hold the atoms together.
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Molecular weight of Boc-N-Me-Arg(Tos)-OH
The molecular weight of Boc-N-Me-Arg(Tos)-OH is available in molecular weight page of Boc-N-Me-Arg(Tos)-OH, 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 Boc-N-Me-Arg(Tos)-OH.
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InChI (IUPAC International Chemical Identifier) information of Boc-N-Me-Arg(Tos)-OH
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Boc-N-Me-Arg(Tos)-OH is:
InChI=1S/C19H30N4O6S/c1-13-8-10-14(11-9-13)30(27,28)22-17(20)21-12-6-7-15(16(24)25)23(5)18(26)29-19(2,3)4/h8-11,15H,6-7,12H2,1-5H3,(H,24,25)(H3,20,21,22)/t15-/m0/s1
It can provide a standard way to encode the molecular information of Boc-N-Me-Arg(Tos)-OH 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 Boc-N-Me-Arg(Tos)-OH is:
InChIKey=OTYPUFUDTDVBRU-HNNXBMFYSA-N
The InChIKey may allow easier web searches for Boc-N-Me-Arg(Tos)-OH, but it needs to be linked to the full InChI to get back to the original structure of the Boc-N-Me-Arg(Tos)-OH since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Boc-N-Me-Arg(Tos)-OH
The Boc-N-Me-Arg(Tos)-OH compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Boc-N-Me-Arg(Tos)-OH including the registry numbers is given below, if available:
- K-0615
- 108695-16-5
- Boc-N-Me-Arg(Tos)-OH
- MFCD00134858
Boc-N-Me-Arg(Tos)-OH Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Boc-N-Me-Arg(Tos)-OH? |
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C19H30N4O6S |
How many atoms and what are they in the Boc-N-Me-Arg(Tos)-OH structure? |
60 atom(s) - 30 Hydrogen atom(s), 19 Carbon atom(s), 4 Nitrogen atom(s), 6 Oxygen atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what are they in the Boc-N-Me-Arg(Tos)-OH structure? |
60 bond(s) - 30 non-H bond(s), 11 multiple bond(s), 11 rotatable bond(s), 5 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 (thio-) carbamate(s) (aliphatic), 1 guanidine derivative(s), 1 primary amine(s) (aliphatic), 1 hydroxyl group(s), and 1 sulfonamide(s) (thio-/dithio-) |
What’s the molecular weight of Boc-N-Me-Arg(Tos)-OH? |
442.5297 g/mol |
What’s the SMILES string of Boc-N-Me-Arg(Tos)-OH? |
CN(C(CCCN=C(N)NS(=O)(=O)c1ccc(C)cc1)C(O)=O)C(=O)OC(C)(C)C |
What’s the InChI of Boc-N-Me-Arg(Tos)-OH? |
InChI=1S/C19H30N4O6S/c1-13-8-10-14(11-9-13)30(27,28)22-17(20)21-12-6-7-15(16(24)25)23(5)18(26)29-19(2,3)4/h8-11,15H,6-7,12H2,1-5H3,(H,24,25)(H3,20,21,22)/t15-/m0/s1 |
What’s the InChIKey of Boc-N-Me-Arg(Tos)-OH? |
OTYPUFUDTDVBRU-HNNXBMFYSA-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).