methyl 2-amino-3-oxobutanoate

• ChemBase ID: 797028
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C(=O)(C(C(=O)C)N)OC
• Canonical SMILES: COC(=O)C(C(=O)C)N
• InChI: InChI=1S/C5H9NO3/c1-3(7)4(6)5(8)9-2/h4H,6H2,1-2H3
• InChIKey: JJJKPDCCZFMOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-oxobutanoate
• IUPAC Traditional name: methyl 2-amino-3-oxobutanoate
• Synonyms: Methyl 2-aMino-3-oxobutanoate

Database IDs

• CAS Number: 68277-01-0

CALCULATED PROPERTIES

• Acid pKa: 11.914243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8366686
• LogD (pH = 7.4): -0.6800702
• Log P: -0.67763793
• Molar Refractivity: 30.3037 cm^3
• Polarizability: 12.383306 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%