2-amino-4-(phenylcarbamoyl)butanoic acid

• ChemBase ID: 155265
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1ccc(cc1)NC(=O)CCC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C11H14N2O3/c12-9(11(15)16)6-7-10(14)13-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)
• InChIKey: VMNRUJGOLBSEPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(phenylcarbamoyl)butanoic acid
• IUPAC Traditional name: 2-amino-4-(phenylcarbamoyl)butanoic acid
• Synonyms: DL-Glutamic acid γ-anilide

Database IDs

• CAS Number: 4337-38-6
• MDL Number: MFCD00045876
• PubChem SID: 24895071; 162249403
• PubChem CID: 4994355

CALCULATED PROPERTIES

• Acid pKa: 2.068028
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.759919
• LogD (pH = 7.4): -1.7647221
• Log P: -1.7599648
• Molar Refractivity: 59.565 cm^3
• Polarizability: 22.7946 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C11H14N2O3