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

• ChemBase ID: 36310
• Molecular Formular: C19H21ClN2O4
• Molecular Mass: 376.83404
• Monoisotopic Mass: 376.11898484
• SMILES: N(CC(=O)NCCc1ccc(Cl)cc1)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClN2O4/c1-26-17-8-6-16(7-9-17)22(13-19(24)25)12-18(23)21-11-10-14-2-4-15(20)5-3-14/h2-9H,10-13H2,1H3,(H,21,23)(H,24,25)
• InChIKey: HQKWBMOFSJVGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027599
• PubChem SID: 160999617
• PubChem CID: 25219984

CALCULATED PROPERTIES

• Acid pKa: 3.9837556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3884135
• LogD (pH = 7.4): -0.25481573
• Log P: 2.9134974
• Molar Refractivity: 100.0103 cm^3
• Polarizability: 38.25019 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