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

• ChemBase ID: 36278
• Molecular Formular: C21H26N2O6
• Molecular Mass: 402.44094
• Monoisotopic Mass: 402.17908656
• SMILES: N(CC(=O)NCCc1cc(c(cc1)OC)OC)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H26N2O6/c1-27-17-7-5-16(6-8-17)23(14-21(25)26)13-20(24)22-11-10-15-4-9-18(28-2)19(12-15)29-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,24)(H,25,26)
• InChIKey: SJGLEGHQJKJLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027567
• PubChem SID: 160999585
• PubChem CID: 25219952

CALCULATED PROPERTIES

• Acid pKa: 3.9731646
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.45884767
• LogD (pH = 7.4): -1.1801491
• Log P: 1.9941102
• Molar Refractivity: 108.1319 cm^3
• Polarizability: 41.426613 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false