2-[(4-methoxyphenyl)[({[4-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]amino]acetic acid

• ChemBase ID: 36308
• Molecular Formular: C19H19F3N2O4
• Molecular Mass: 396.3603696
• Monoisotopic Mass: 396.12969176
• SMILES: C(c1ccc(CNC(=O)CN(CC(=O)O)c2ccc(cc2)OC)cc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O4/c1-28-16-8-6-15(7-9-16)24(12-18(26)27)11-17(25)23-10-13-2-4-14(5-3-13)19(20,21)22/h2-9H,10-12H2,1H3,(H,23,25)(H,26,27)
• InChIKey: TUNZVOCTOSDFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)[({[4-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]amino]acetic acid
• IUPAC Traditional name: [(4-methoxyphenyl)[({[4-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]amino]acetic acid
• Synonyms: [(4-Methoxyphenyl)(2-oxo-2-{[4-(trifluoromethyl)-benzyl]amino}ethyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027597
• PubChem SID: 160999615
• PubChem CID: 25219982

CALCULATED PROPERTIES

• Acid pKa: 3.919656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3118849
• LogD (pH = 7.4): -0.30468538
• Log P: 2.8986402
• Molar Refractivity: 96.4242 cm^3
• Polarizability: 35.68622 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