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

• ChemBase ID: 36319
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: N(CC(=O)NCCc1ccc(cc1)OC)(CC(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-25-17-9-7-15(8-10-17)11-12-20-18(22)13-21(14-19(23)24)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,20,22)(H,23,24)
• InChIKey: YTSRAVLOLORVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027608
• PubChem SID: 160999626
• PubChem CID: 25219993

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.008728
• LogD (pH = 7.4): -0.7109893
• Log P: 2.3094528
• Molar Refractivity: 95.2055 cm^3
• Polarizability: 36.356243 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 4.2189956
• H Acceptors: 5
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false