2-({3-[(4-phenylbutan-2-yl)carbamoyl]phenyl}amino)acetic acid

• ChemBase ID: 750921
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: C(=O)(NC(CCc1ccccc1)C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)NCC(=O)O)CCc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-14(10-11-15-6-3-2-4-7-15)21-19(24)16-8-5-9-17(12-16)20-13-18(22)23/h2-9,12,14,20H,10-11,13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: ZCXHNWWIAZFKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(4-phenylbutan-2-yl)carbamoyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({3-[(4-phenylbutan-2-yl)carbamoyl]phenyl}amino)acetic acid
• Synonyms: [(3-{[(1-methyl-3-phenylpropyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2674694
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0478246
• LogD (pH = 7.4): -0.4188791
• Log P: 2.0975757
• Molar Refractivity: 94.6989 cm^3
• Polarizability: 35.45317 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.96
• LOG S: -4.11
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8