(2S)-2-amino-3-oxo-3-(sulfooxy)propanoic acid

• ChemBase ID: 2456
• Molecular Formular: C3H5NO7S
• Molecular Mass: 199.1393
• Monoisotopic Mass: 198.97867251
• SMILES: N[C@@H](C(=O)O)C(=O)OS(=O)(=O)O
• Canonical SMILES: OC(=O)[C@@H](C(=O)OS(=O)(=O)O)N
• InChI: InChI=1S/C3H5NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1H,4H2,(H,5,6)(H,8,9,10)/t1-/m0/s1
• InChIKey: RZIKAUMRZOEFET-SFOWXEAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-oxo-3-(sulfooxy)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-oxo-3-(sulfooxy)propanoic acid
• Synonyms: 2-Amino-3-Oxo-4-Sulfo-Butyric Acid

Database IDs

• PubChem SID: 46505449; 160965907
• PubChem CID: 46936475

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.4127252
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -6.2631974
• LogD (pH = 7.4): -7.052282
• Log P: -2.7100792
• Molar Refractivity: 32.2621 cm^3
• Polarizability: 14.31976 Å^3
• Polar Surface Area: 143.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.04
• LOG S: -1.23
• Solubility (Water): 1.18e+01 g/l

DETAILS

DrugBank - DB02735

Drug information: experimental