2-{[(4-fluorophenyl)carbamoyl]amino}butanedioic acid

• ChemBase ID: 259130
• Molecular Formular: C11H11FN2O5
• Molecular Mass: 270.2138432
• Monoisotopic Mass: 270.06519968
• SMILES: C(=O)(NC(CC(=O)O)C(=O)O)Nc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)F)NC(C(=O)O)CC(=O)O
• InChI: InChI=1S/C11H11FN2O5/c12-6-1-3-7(4-2-6)13-11(19)14-8(10(17)18)5-9(15)16/h1-4,8H,5H2,(H,15,16)(H,17,18)(H2,13,14,19)
• InChIKey: PHRCRVOUDWVQGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)carbamoyl]amino}butanedioic acid
• IUPAC Traditional name: 2-{[(4-fluorophenyl)carbamoyl]amino}butanedioic acid
• Synonyms: 2-{[(4-fluorophenyl)carbamoyl]amino}butanedioic acid

Database IDs

• MDL Number: MFCD11857951
• PubChem SID: 164315040
• PubChem CID: 45791400

CALCULATED PROPERTIES

• Acid pKa: 3.3055408
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.1251464
• LogD (pH = 7.4): -5.127045
• Log P: 0.6487243
• Molar Refractivity: 61.3247 cm^3
• Polarizability: 22.889133 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.972

Product Information

• Purity: 95%