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

• ChemBase ID: 36331
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: N(CC(=O)NCc1cc(c(cc1)OC)OC)(CC(=O)O)c1ccccc1
• Canonical SMILES: COc1cc(CNC(=O)CN(c2ccccc2)CC(=O)O)ccc1OC
• InChI: InChI=1S/C19H22N2O5/c1-25-16-9-8-14(10-17(16)26-2)11-20-18(22)12-21(13-19(23)24)15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: GBMSQSDWXKFHDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027620
• PubChem SID: 160999638
• PubChem CID: 25220004

CALCULATED PROPERTIES

• Acid pKa: 4.0334454
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.38572145
• LogD (pH = 7.4): -1.2764529
• Log P: 1.8631203
• Molar Refractivity: 96.9137 cm^3
• Polarizability: 37.053013 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false