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

• ChemBase ID: 63723
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: C(=O)(C[C@H](N)C(=O)O)OC
• Canonical SMILES: COC(=O)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C5H9NO4/c1-10-4(7)2-3(6)5(8)9/h3H,2,6H2,1H3,(H,8,9)/t3-/m0/s1
• InChIKey: SBRYFUVVWOMLLP-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-methoxy-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-methoxy-4-oxobutanoic acid
• Synonyms: (2S)-2-Amino-4-methoxy-4-oxo-butanoic acid

Database IDs

• CAS Number: 2177-62-0
• MDL Number: MFCD00055775
• PubChem SID: 162029462
• PubChem CID: 97368

CALCULATED PROPERTIES

• Acid pKa: 1.870612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3362358
• LogD (pH = 7.4): -3.360935
• Log P: -3.3361957
• Molar Refractivity: 31.3018 cm^3
• Polarizability: 12.917366 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%