3-methyl-2-[(phenylcarbamoyl)amino]butanoic acid

• ChemBase ID: 233914
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(NC(C(=O)O)C(C)C)Nc1ccccc1
• Canonical SMILES: CC(C(C(=O)O)NC(=O)Nc1ccccc1)C
• InChI: InChI=1S/C12H16N2O3/c1-8(2)10(11(15)16)14-12(17)13-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,15,16)(H2,13,14,17)
• InChIKey: IIJAEFRNONKHQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[(phenylcarbamoyl)amino]butanoic acid
• IUPAC Traditional name: 3-methyl-2-[(phenylcarbamoyl)amino]butanoic acid
• Synonyms: 2-[(anilinocarbonyl)amino]-3-methylbutanoic acid

Database IDs

• CAS Number: 84860-35-5
• MDL Number: MFCD00483843
• PubChem SID: 164289824
• PubChem CID: 2944809

CALCULATED PROPERTIES

• Acid pKa: 3.9628386
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.49013856
• LogD (pH = 7.4): -1.1446662
• Log P: 2.0353296
• Molar Refractivity: 64.0685 cm^3
• Polarizability: 24.249435 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.25

Product Information

• Purity: 95%