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

• ChemBase ID: 36328
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: N(CC(=O)NCc1c(OC)cccc1)(CC(=O)O)c1ccccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CN(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-24-16-10-6-5-7-14(16)11-19-17(21)12-20(13-18(22)23)15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,19,21)(H,22,23)
• InChIKey: MQIFNQXLWLNJHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027617
• PubChem SID: 160999635
• PubChem CID: 25220001

CALCULATED PROPERTIES

• Acid pKa: 3.9224353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4367134
• LogD (pH = 7.4): -1.1810644
• Log P: 2.0207915
• Molar Refractivity: 90.4505 cm^3
• Polarizability: 34.516876 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false