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

• ChemBase ID: 36309
• Molecular Formular: C19H20Cl2N2O4
• Molecular Mass: 411.2791
• Monoisotopic Mass: 410.08001249
• SMILES: N(CC(=O)NCCc1c(cc(cc1)Cl)Cl)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C19H20Cl2N2O4/c1-27-16-6-4-15(5-7-16)23(12-19(25)26)11-18(24)22-9-8-13-2-3-14(20)10-17(13)21/h2-7,10H,8-9,11-12H2,1H3,(H,22,24)(H,25,26)
• InChIKey: ZPXJFMSGJCYRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027598
• PubChem SID: 160999616
• PubChem CID: 25219983

CALCULATED PROPERTIES

• Acid pKa: 3.8827367
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8952031
• LogD (pH = 7.4): 0.29511747
• Log P: 3.5175421
• Molar Refractivity: 104.8151 cm^3
• Polarizability: 40.17202 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false