2-[({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)(phenyl)amino]acetic acid

• ChemBase ID: 36320
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: N(CC(=O)NCCc1cc(c(cc1)OC)OC)(CC(=O)O)c1ccccc1
• Canonical SMILES: COc1cc(CCNC(=O)CN(c2ccccc2)CC(=O)O)ccc1OC
• InChI: InChI=1S/C20H24N2O5/c1-26-17-9-8-15(12-18(17)27-2)10-11-21-19(23)13-22(14-20(24)25)16-6-4-3-5-7-16/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: CNCACBQLXXNQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)(phenyl)amino]acetic acid
• IUPAC Traditional name: [({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)(phenyl)amino]acetic acid
• Synonyms: [(2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-oxoethyl)(phenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027609
• PubChem SID: 160999627
• PubChem CID: 25219994

CALCULATED PROPERTIES

• Acid pKa: 4.1855426
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.81940407
• LogD (pH = 7.4): -0.89145976
• Log P: 2.1517816
• Molar Refractivity: 101.6687 cm^3
• Polarizability: 38.890408 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