4-carbamoyl-2-acetamidobutanoic acid

• ChemBase ID: 268741
• Molecular Formular: C7H12N2O4
• Molecular Mass: 188.18118
• Monoisotopic Mass: 188.07970687
• SMILES: C(=O)(C(NC(=O)C)CCC(=O)N)O
• Canonical SMILES: NC(=O)CCC(C(=O)O)NC(=O)C
• InChI: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)
• InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-acetamidobutanoic acid
• IUPAC Traditional name: N-acetyl-L-glutamine
• Synonyms: 4-carbamoyl-2-acetamidobutanoic acid

Database IDs

• MDL Number: MFCD01882990
• PubChem SID: 164324651
• PubChem CID: 25561

CALCULATED PROPERTIES

• Acid pKa: 3.756344
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6643386
• LogD (pH = 7.4): -5.2018514
• Log P: -1.919958
• Molar Refractivity: 42.5537 cm^3
• Polarizability: 16.754286 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): -2.406

Product Information

• Purity: 95%