(3S)-3-acetamidobutanoic acid

• ChemBase ID: 280073
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C(C(=O)O)[C@@H](NC(=O)C)C
• Canonical SMILES: OC(=O)C[C@@H](NC(=O)C)C
• InChI: InChI=1S/C6H11NO3/c1-4(3-6(9)10)7-5(2)8/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/t4-/m0/s1
• InChIKey: GONZZHIQIZBCNK-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-acetamidobutanoic acid
• IUPAC Traditional name: (3S)-3-acetamidobutanoic acid
• Synonyms: (3S)-3-(acetylamino)butanoic acid

Database IDs

• MDL Number: MFCD09040640
• PubChem SID: 180665604
• PubChem CID: 16228706

CALCULATED PROPERTIES

• Acid pKa: 4.4665637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7455527
• LogD (pH = 7.4): -3.5108624
• Log P: -0.6750412
• Molar Refractivity: 34.5654 cm^3
• Polarizability: 13.605074 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.674

Product Information

• Purity: 95%