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

• ChemBase ID: 36323
• Molecular Formular: C17H17FN2O3
• Molecular Mass: 316.3268832
• Monoisotopic Mass: 316.12232063
• SMILES: N(CC(=O)NCc1ccc(F)cc1)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN2O3/c18-14-8-6-13(7-9-14)10-19-16(21)11-20(12-17(22)23)15-4-2-1-3-5-15/h1-9H,10-12H2,(H,19,21)(H,22,23)
• InChIKey: UHSLMTSQZZIWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027612
• PubChem SID: 160999630
• PubChem CID: 25219996

CALCULATED PROPERTIES

• Acid pKa: 4.0612464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87038875
• LogD (pH = 7.4): -0.80172926
• Log P: 2.3211648
• Molar Refractivity: 84.2037 cm^3
• Polarizability: 31.685839 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false