methyl (2S)-2-acetamidopropanoate

• ChemBase ID: 286903
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C[C@H](NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C)C
• InChI: InChI=1S/C6H11NO3/c1-4(6(9)10-3)7-5(2)8/h4H,1-3H3,(H,7,8)/t4-/m0/s1
• InChIKey: FQGVVDYNRHNTCK-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-acetamidopropanoate
• IUPAC Traditional name: methyl (2S)-2-acetamidopropanoate
• Synonyms: (S)-Methyl 2-acetamidopropanoate

Database IDs

• CAS Number: 3619-02-1
• MDL Number: MFCD00038239
• PubChem SID: 180672434
• PubChem CID: 6951030

CALCULATED PROPERTIES

• Acid pKa: 12.506905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6139707
• LogD (pH = 7.4): -0.6139737
• Log P: -0.61397064
• Molar Refractivity: 34.7102 cm^3
• Polarizability: 13.839958 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%