(2R)-2-amino-3-[(2-oxopropyl)sulfanyl]propanoic acid

• ChemBase ID: 3498
• Molecular Formular: C6H11NO3S
• Molecular Mass: 177.22144
• Monoisotopic Mass: 177.04596422
• SMILES: CC(=O)CSC[C@H](N)C(=O)O
• Canonical SMILES: CC(=O)CSC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
• InChIKey: BYMSHHJFWDLNBG-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[(2-oxopropyl)sulfanyl]propanoic acid
• IUPAC Traditional name: @S-acetonylcysteine
• Synonyms: S-Acetonylcysteine

Database IDs

• PubChem SID: 46505338; 160966937
• PubChem CID: 17753922

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1631408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.908596
• LogD (pH = 7.4): -2.920139
• Log P: -2.9088101
• Molar Refractivity: 42.6579 cm^3
• Polarizability: 17.032959 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.1
• LOG S: -1.07
• Solubility (Water): 1.49e+01 g/l

DETAILS

DrugBank - DB03858

Drug information: experimental