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

• ChemBase ID: 36281
• Molecular Formular: C18H19FN2O4
• Molecular Mass: 346.3528632
• Monoisotopic Mass: 346.13288532
• SMILES: N(CC(=O)NCc1ccc(F)cc1)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN2O4/c1-25-16-8-6-15(7-9-16)21(12-18(23)24)11-17(22)20-10-13-2-4-14(19)5-3-13/h2-9H,10-12H2,1H3,(H,20,22)(H,23,24)
• InChIKey: RVFXGUQNYNNKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027570
• PubChem SID: 160999588
• PubChem CID: 25219955

CALCULATED PROPERTIES

• Acid pKa: 3.8719597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5307605
• LogD (pH = 7.4): -1.0643586
• Log P: 2.1634936
• Molar Refractivity: 90.6669 cm^3
• Polarizability: 34.229736 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false