(3S)-3-carbamoyl-3-acetamidopropanoic acid

• ChemBase ID: 277621
• Molecular Formular: C6H10N2O4
• Molecular Mass: 174.1546
• Monoisotopic Mass: 174.06405681
• SMILES: C([C@@H](C(=O)N)NC(=O)C)C(=O)O
• Canonical SMILES: OC(=O)C[C@@H](C(=O)N)NC(=O)C
• InChI: InChI=1S/C6H10N2O4/c1-3(9)8-4(6(7)12)2-5(10)11/h4H,2H2,1H3,(H2,7,12)(H,8,9)(H,10,11)/t4-/m0/s1
• InChIKey: FZLYWFSBVZNFHZ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-carbamoyl-3-acetamidopropanoic acid
• IUPAC Traditional name: (3S)-3-carbamoyl-3-acetamidopropanoic acid
• Synonyms: (3S)-3-carbamoyl-3-acetamidopropanoic acid

Database IDs

• MDL Number: MFCD00237475
• PubChem SID: 164333531
• PubChem CID: 7019845

CALCULATED PROPERTIES

• Acid pKa: 4.0882726
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6335595
• LogD (pH = 7.4): -5.3148966
• Log P: -2.208619
• Molar Refractivity: 37.7987 cm^3
• Polarizability: 14.951302 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -2.13

Product Information

• Purity: 95%