(2R)-3-(acetylsulfanyl)-2-aminopropanoic acid

• ChemBase ID: 1805
• Molecular Formular: C5H9NO3S
• Molecular Mass: 163.19486
• Monoisotopic Mass: 163.03031415
• SMILES: CC(=O)SC[C@H](N)C(=O)O
• Canonical SMILES: CC(=O)SC[C@@H](C(=O)O)N
• InChI: InChI=1S/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
• InChIKey: XCIRMLHOFVDUDP-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(acetylsulfanyl)-2-aminopropanoic acid
• IUPAC Traditional name: S-acetyl-cysteine
• Synonyms: S-Acetyl-Cysteine

Database IDs

• PubChem SID: 46505017; 160965261
• PubChem CID: 15648760; 10130120

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8870237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9501603
• LogD (pH = 7.4): -2.999468
• Log P: -2.949891
• Molar Refractivity: 37.6914 cm^3
• Polarizability: 15.247751 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.34
• LOG S: -0.85
• Solubility (Water): 2.32e+01 g/l

DETAILS

DrugBank - DB02039

Drug information: experimental