(2S)-2-amino-3-oxobutanoic acid

• ChemBase ID: 3552
• Molecular Formular: C4H7NO3
• Molecular Mass: 117.10328
• Monoisotopic Mass: 117.04259309
• SMILES: CC(=O)[C@H](N)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)C(=O)C
• InChI: InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1
• InChIKey: SAUCHDKDCUROAO-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-oxobutanoic acid
• IUPAC Traditional name: @2-amino-3-ketobutyric acid
• Synonyms: 2-Amino-3-Ketobutyric Acid

Database IDs

• PubChem SID: 160966990; 46508458
• PubChem CID: 440033

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8723114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.065052
• LogD (pH = 7.4): -3.4106026
• Log P: -3.0602758
• Molar Refractivity: 25.5346 cm^3
• Polarizability: 10.338728 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.63
• LOG S: 0.25
• Solubility (Water): 2.06e+02 g/l

DETAILS

DrugBank - DB03915

Drug information: experimental