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

• ChemBase ID: 36330
• Molecular Formular: C18H19FN2O3
• Molecular Mass: 330.3534632
• Monoisotopic Mass: 330.1379707
• SMILES: N(CC(=O)NCCc1c(F)cccc1)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCCc1ccccc1F
• InChI: InChI=1S/C18H19FN2O3/c19-16-9-5-4-6-14(16)10-11-20-17(22)12-21(13-18(23)24)15-7-2-1-3-8-15/h1-9H,10-13H2,(H,20,22)(H,23,24)
• InChIKey: YGXUSIJOYNWZIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027619
• PubChem SID: 160999637
• PubChem CID: 25220003

CALCULATED PROPERTIES

• Acid pKa: 4.038061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1368501
• LogD (pH = 7.4): -0.5270076
• Log P: 2.609826
• Molar Refractivity: 88.9587 cm^3
• Polarizability: 33.520233 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