2-[({[2-(3-chlorophenyl)ethyl]carbamoyl}methyl)(phenyl)amino]acetic acid

• ChemBase ID: 36345
• Molecular Formular: C18H19ClN2O3
• Molecular Mass: 346.80806
• Monoisotopic Mass: 346.10842016
• SMILES: N(CC(=O)NCCc1cc(Cl)ccc1)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN2O3/c19-15-6-4-5-14(11-15)9-10-20-17(22)12-21(13-18(23)24)16-7-2-1-3-8-16/h1-8,11H,9-10,12-13H2,(H,20,22)(H,23,24)
• InChIKey: HUSCEQFEKOLSPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[2-(3-chlorophenyl)ethyl]carbamoyl}methyl)(phenyl)amino]acetic acid
• IUPAC Traditional name: [({[2-(3-chlorophenyl)ethyl]carbamoyl}methyl)(phenyl)amino]acetic acid
• Synonyms: [(2-{[2-(3-Chlorophenyl)ethyl]amino}-2-oxoethyl)-(phenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027634
• PubChem SID: 160999652
• PubChem CID: 25220018

CALCULATED PROPERTIES

• Acid pKa: 4.167486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7216649
• LogD (pH = 7.4): 0.015854962
• Log P: 3.0711687
• Molar Refractivity: 93.5471 cm^3
• Polarizability: 35.713943 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