(2S)-2-amino-4-oxobutanoic acid

• ChemBase ID: 797458
• Molecular Formular: C4H7NO3
• Molecular Mass: 117.10328
• Monoisotopic Mass: 117.04259309
• SMILES: C(=O)([C@H](CC=O)N)O
• Canonical SMILES: O=CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1
• InChIKey: HOSWPDPVFBCLSY-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-oxobutanoic acid
• IUPAC Traditional name: L-aspartic 4-semialdehyde
• Synonyms: (S)-2-AMino-4-oxobutanoic acid

Database IDs

• CAS Number: 2338-3-6

CALCULATED PROPERTIES

• Acid pKa: 1.9508862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6412709
• LogD (pH = 7.4): -3.6515894
• Log P: -3.6413991
• Molar Refractivity: 25.6073 cm^3
• Polarizability: 10.338728 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%