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

• ChemBase ID: 2696
• Molecular Formular: C5H10N2O3S
• Molecular Mass: 178.2095
• Monoisotopic Mass: 178.04121319
• SMILES: N[C@@H](CSCC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)CSC[C@@H](C(=O)O)N
• InChI: InChI=1S/C5H10N2O3S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
• InChIKey: VFKYKPOTSJWPIU-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[(carbamoylmethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: @cysteine-S-acetamide
• Synonyms: Cysteine-S-Acetamide

Database IDs

• PubChem SID: 46509176; 160966145
• PubChem CID: 17754220

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0744166
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.045138
• LogD (pH = 7.4): -4.059741
• Log P: -4.0452995
• Molar Refractivity: 40.929 cm^3
• Polarizability: 16.37915 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.03
• LOG S: -0.92
• Solubility (Water): 2.15e+01 g/l

DETAILS

DrugBank - DB02987

Drug information: experimental