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

• ChemBase ID: 36349
• Molecular Formular: C18H17F3N2O3
• Molecular Mass: 366.3343896
• Monoisotopic Mass: 366.11912707
• SMILES: C(c1cc(CNC(=O)CN(CC(=O)O)c2ccccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)14-6-4-5-13(9-14)10-22-16(24)11-23(12-17(25)26)15-7-2-1-3-8-15/h1-9H,10-12H2,(H,22,24)(H,25,26)
• InChIKey: JYSLYBCVUJAZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{phenyl[({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]amino}acetic acid
• IUPAC Traditional name: {phenyl[({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]amino}acetic acid
• Synonyms: [(2-Oxo-2-{[3-(trifluoromethyl)benzyl]amino}-ethyl)(phenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027638
• PubChem SID: 160999656
• PubChem CID: 25220022

CALCULATED PROPERTIES

• Acid pKa: 4.095018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6378132
• LogD (pH = 7.4): -0.04575286
• Log P: 3.0563114
• Molar Refractivity: 89.961 cm^3
• Polarizability: 33.127155 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