(2S)-2-amino-3-(butanoylsulfanyl)propanoic acid

• ChemBase ID: 1917
• Molecular Formular: C7H13NO3S
• Molecular Mass: 191.24802
• Monoisotopic Mass: 191.06161428
• SMILES: CCCC(=O)SC[C@@H](N)C(=O)O
• Canonical SMILES: CCCC(=O)SC[C@H](C(=O)O)N
• InChI: InChI=1S/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m1/s1
• InChIKey: QARMATOLSBVIJD-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(butanoylsulfanyl)propanoic acid
• IUPAC Traditional name: @S-butyryl-cystein
• Synonyms: S-Butyryl-Cystein

Database IDs

• PubChem SID: 46506003; 160965372
• PubChem CID: 46936315

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1252046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8031211
• LogD (pH = 7.4): -1.8525091
• Log P: -1.8029896
• Molar Refractivity: 46.9193 cm^3
• Polarizability: 18.894526 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.46
• LOG S: -1.2
• Solubility (Water): 1.21e+01 g/l

DETAILS

DrugBank - DB02160

Drug information: experimental