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

• ChemBase ID: 36288
• Molecular Formular: C19H21FN2O4
• Molecular Mass: 360.3794432
• Monoisotopic Mass: 360.14853538
• SMILES: N(CC(=O)NCCc1c(F)cccc1)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCCc1ccccc1F
• InChI: InChI=1S/C19H21FN2O4/c1-26-16-8-6-15(7-9-16)22(13-19(24)25)12-18(23)21-11-10-14-4-2-3-5-17(14)20/h2-9H,10-13H2,1H3,(H,21,23)(H,24,25)
• InChIKey: NVNVJYITRRTJNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027577
• PubChem SID: 160999595
• PubChem CID: 25219962

CALCULATED PROPERTIES

• Acid pKa: 3.8436015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.79205847
• LogD (pH = 7.4): -0.7896603
• Log P: 2.4521546
• Molar Refractivity: 95.4219 cm^3
• Polarizability: 36.061825 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