Basic information
- CAS
130999-92-7- Standard SMILES
CC(C)(S)C(=O)NC(CS)C(=O)O- InChIKey
VUAFHZCUKUDDBC-UHFFFAOYSA-N- Molecular formula
- C7H13NO3S2
- Average molar mass
- 223.3 g/mol
- Monoisotopic mass
- 223.03368562
Names & identifiers
- Preferred name
- 2-[(2-Methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
- IUPAC
- 2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
- English name
- N-(2-Mercapto-2-methylpropionyl)-DL-cysteine
- Molecular formula
- C7H13NO3S2
- Molecular weight
- 223.32
Names & synonyms
130999-92-72-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acidBucillamine [INN:JAN]n-(2-methyl-2-sulfanylpropanoyl)cysteineDE019; SA96;Thiobutarit;Rimatil.N-(2-Mercapto-2-methylpropionyl)-DL-cysteineSCHEMBL522713DTXSID20860805Sorafenib Impurity 111Cysteine, N-(2-mercapto-2-methyl-1-oxopropyl)-DL-Cysteine, N-(2-mercapto-2-methyl-1-oxopropyl)-
Database identifiers
- CAS
130999-92-7- PubChem CID
- 2459
- DTXSID
DTXSID20860805- Nikkaji
- J21.898G
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 218
Physicochemical properties
- Boiling point
- 437.983 · 437.983±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.29 · 1.290±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.012 · 3.012±0.10(predicted)
Related reactions
2 records
Compound notes
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