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

• ChemBase ID: 2496
• Molecular Formular: C4H9NO2S
• Molecular Mass: 135.18476
• Monoisotopic Mass: 135.03539953
• SMILES: NC[C@H](CS)C(=O)O
• Canonical SMILES: NC[C@@H](C(=O)O)CS
• InChI: InChI=1S/C4H9NO2S/c5-1-3(2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1
• InChIKey: FYPWENBLKGNTDQ-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-amino-2-(sulfanylmethyl)propanoic acid
• IUPAC Traditional name: @β-3-cysteine
• Synonyms: Beta-3-Cysteine

Database IDs

• PubChem SID: 46507485; 160965946
• PubChem CID: 46936486

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.001017
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.67054
• LogD (pH = 7.4): -2.6607351
• Log P: -2.6601753
• Molar Refractivity: 33.0806 cm^3
• Polarizability: 13.237613 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.43
• LOG S: -0.94
• Solubility (Water): 1.54e+01 g/l

DETAILS

DrugBank - DB02780

Drug information: experimental