2-[(4-methoxyphenyl)({[2-(4-methoxyphenyl)ethyl]carbamoyl}methyl)amino]acetic acid

• ChemBase ID: 36277
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: N(CC(=O)NCCc1ccc(cc1)OC)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN(c1ccc(cc1)OC)CC(=O)O
• InChI: InChI=1S/C20H24N2O5/c1-26-17-7-3-15(4-8-17)11-12-21-19(23)13-22(14-20(24)25)16-5-9-18(27-2)10-6-16/h3-10H,11-14H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: XRNLBYKYFPMJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)({[2-(4-methoxyphenyl)ethyl]carbamoyl}methyl)amino]acetic acid
• IUPAC Traditional name: [(4-methoxyphenyl)({[2-(4-methoxyphenyl)ethyl]carbamoyl}methyl)amino]acetic acid
• Synonyms: [(4-Methoxyphenyl)(2-{[2-(4-methoxyphenyl)ethyl]-amino}-2-oxoethyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027566
• PubChem SID: 160999584
• PubChem CID: 25219951

CALCULATED PROPERTIES

• Acid pKa: 4.002529
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.644728
• LogD (pH = 7.4): -1.0058359
• Log P: 2.1517816
• Molar Refractivity: 101.6687 cm^3
• Polarizability: 38.88768 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false