2-[(2-benzamidophenyl)formamido]-3-methylpentanoic acid

• ChemBase ID: 193197
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: C(=O)(NC(C(=O)O)C(CC)C)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)c1ccccc1NC(=O)c1ccccc1)C
• InChI: InChI=1S/C20H22N2O4/c1-3-13(2)17(20(25)26)22-19(24)15-11-7-8-12-16(15)21-18(23)14-9-5-4-6-10-14/h4-13,17H,3H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
• InChIKey: JSYWEFSXSAYLEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-benzamidophenyl)formamido]-3-methylpentanoic acid
• IUPAC Traditional name: 2-[(2-benzamidophenyl)formamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164249107
• PubChem CID: 2883262

CALCULATED PROPERTIES

• Acid pKa: 3.4364412
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1155474
• LogD (pH = 7.4): 0.7745566
• Log P: 4.168258
• Molar Refractivity: 99.7417 cm^3
• Polarizability: 37.34154 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds