(2R)-2-amino-3-disulfanylpropanoic acid

• ChemBase ID: 2479
• Molecular Formular: C3H7NO2S2
• Molecular Mass: 153.22318
• Monoisotopic Mass: 152.99182047
• SMILES: N[C@@H](CSS)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CSS
• InChI: InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
• InChIKey: XBKONSCREBSMCS-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-disulfanylpropanoic acid
• IUPAC Traditional name: S-mercaptocysteine
• Synonyms: S-Mercaptocysteine

Database IDs

• CAS Number: 5652-32-4
• PubChem SID: 160965929; 46505635
• PubChem CID: 165331

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0417635
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.4266577
• LogD (pH = 7.4): -2.439295
• Log P: -2.4268167
• Molar Refractivity: 33.9917 cm^3
• Polarizability: 14.517622 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.04
• LOG S: -1.03
• Solubility (Water): 1.43e+01 g/l

DETAILS

DrugBank - DB02761

Drug information: experimental