(2R)-2-amino-3-sulfinylpropanoic acid

• ChemBase ID: 3063
• Molecular Formular: C3H6NO3S
• Molecular Mass: 136.14964
• Monoisotopic Mass: 136.00683906
• SMILES: N[C@@H](C[S]=O)C(=O)O
• Canonical SMILES: O=[S]C[C@@H](C(=O)O)N
• InChI: InChI=1S/C3H6NO3S/c4-2(1-8-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1
• InChIKey: KLKIIDDWGJYRSN-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-sulfinylpropanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-sulfinylpropanoic acid
• Synonyms: S-Oxy Cysteine

Database IDs

• PubChem SID: 46509121; 160966509
• PubChem CID: 46936656; 0

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4024642
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.2858047
• LogD (pH = 7.4): -4.682709
• Log P: -4.268617
• Molar Refractivity: 27.6411 cm^3
• Polarizability: 12.055687 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.97
• LOG S: 0.54
• Solubility (Water): 4.70e+02 g/l

DETAILS

DrugBank - DB03382

Drug information: experimental