2-[(2-{[1-(2-methoxyphenyl)propan-2-yl](methyl)carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 544545
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(C(Cc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CC(N(C(=O)c1ccccc1NCC(=O)O)C)C
• InChI: InChI=1S/C20H24N2O4/c1-14(12-15-8-4-7-11-18(15)26-3)22(2)20(25)16-9-5-6-10-17(16)21-13-19(23)24/h4-11,14,21H,12-13H2,1-3H3,(H,23,24)
• InChIKey: BSAYAOHMUCROKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[1-(2-methoxyphenyl)propan-2-yl](methyl)carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{[1-(2-methoxyphenyl)propan-2-yl](methyl)carbamoyl}phenyl)amino]acetic acid
• Synonyms: [(2-{[[2-(2-methoxyphenyl)-1-methylethyl](methyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0928726
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7224416
• LogD (pH = 7.4): 0.041105412
• Log P: 3.1440377
• Molar Refractivity: 101.4578 cm^3
• Polarizability: 37.980034 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -3.89
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8