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

• ChemBase ID: 36311
• Molecular Formular: C18H18Cl2N2O4
• Molecular Mass: 397.25252
• Monoisotopic Mass: 396.06436243
• SMILES: N(CC(=O)NCc1c(cc(cc1)Cl)Cl)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C18H18Cl2N2O4/c1-26-15-6-4-14(5-7-15)22(11-18(24)25)10-17(23)21-9-12-2-3-13(19)8-16(12)20/h2-8H,9-11H2,1H3,(H,21,23)(H,24,25)
• InChIKey: ORXJCMHSDJTIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027600
• PubChem SID: 160999618
• PubChem CID: 25219985

CALCULATED PROPERTIES

• Acid pKa: 3.8316588
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5572565
• LogD (pH = 7.4): -0.018676093
• Log P: 3.228881
• Molar Refractivity: 100.0601 cm^3
• Polarizability: 38.34329 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false