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

• ChemBase ID: 36352
• Molecular Formular: C18H19ClN2O3
• Molecular Mass: 346.80806
• Monoisotopic Mass: 346.10842016
• SMILES: N(CC(=O)NCCc1ccc(Cl)cc1)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN2O3/c19-15-8-6-14(7-9-15)10-11-20-17(22)12-21(13-18(23)24)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,20,22)(H,23,24)
• InChIKey: AXYWKQZOEXSVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027641
• PubChem SID: 160999659
• PubChem CID: 25220025

CALCULATED PROPERTIES

• Acid pKa: 4.197607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7502183
• LogD (pH = 7.4): 0.03608543
• Log P: 3.0711687
• Molar Refractivity: 93.5471 cm^3
• Polarizability: 35.71354 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