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

• ChemBase ID: 36351
• Molecular Formular: C18H18Cl2N2O3
• Molecular Mass: 381.25312
• Monoisotopic Mass: 380.06944781
• SMILES: N(CC(=O)NCCc1c(cc(cc1)Cl)Cl)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C18H18Cl2N2O3/c19-14-7-6-13(16(20)10-14)8-9-21-17(23)11-22(12-18(24)25)15-4-2-1-3-5-15/h1-7,10H,8-9,11-12H2,(H,21,23)(H,24,25)
• InChIKey: MGUZBNSRKZLXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027640
• PubChem SID: 160999658
• PubChem CID: 25220024

CALCULATED PROPERTIES

• Acid pKa: 4.082588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2448435
• LogD (pH = 7.4): 0.5654107
• Log P: 3.6752133
• Molar Refractivity: 98.3519 cm^3
• Polarizability: 37.627373 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false