2-[(benzylcarbamoyl)amino]-3-methylbutanoic acid

• ChemBase ID: 253237
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C(=O)(NC(C(=O)O)C(C)C)NCc1ccccc1
• Canonical SMILES: CC(C(C(=O)O)NC(=O)NCc1ccccc1)C
• InChI: InChI=1S/C13H18N2O3/c1-9(2)11(12(16)17)15-13(18)14-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,16,17)(H2,14,15,18)
• InChIKey: GXXOANOVALAKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzylcarbamoyl)amino]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(benzylcarbamoyl)amino]-3-methylbutanoic acid
• Synonyms: 2-{[(benzylamino)carbonyl]amino}-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD09040399
• PubChem SID: 164309147
• PubChem CID: 4328293

CALCULATED PROPERTIES

• Acid pKa: 4.0653615
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.29539454
• LogD (pH = 7.4): -1.3781552
• Log P: 1.7422341
• Molar Refractivity: 67.1227 cm^3
• Polarizability: 26.092691 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.541

Product Information

• Purity: 95%