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

• ChemBase ID: 36289
• Molecular Formular: C20H24N2O6
• Molecular Mass: 388.41436
• Monoisotopic Mass: 388.1634365
• SMILES: N(CC(=O)NCc1cc(c(cc1)OC)OC)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H24N2O6/c1-26-16-7-5-15(6-8-16)22(13-20(24)25)12-19(23)21-11-14-4-9-17(27-2)18(10-14)28-3/h4-10H,11-13H2,1-3H3,(H,21,23)(H,24,25)
• InChIKey: LWSHYAZHBJJUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027578
• PubChem SID: 160999596
• PubChem CID: 25219963

CALCULATED PROPERTIES

• Acid pKa: 3.8473852
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.049004756
• LogD (pH = 7.4): -1.5345296
• Log P: 1.7054491
• Molar Refractivity: 103.3769 cm^3
• Polarizability: 39.591274 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false