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

• ChemBase ID: 258923
• Molecular Formular: C12H13FN2O5
• Molecular Mass: 284.2404232
• Monoisotopic Mass: 284.08084975
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)O)Nc1ccc(F)cc1
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C12H13FN2O5/c13-7-1-3-8(4-2-7)14-12(20)15-9(11(18)19)5-6-10(16)17/h1-4,9H,5-6H2,(H,16,17)(H,18,19)(H2,14,15,20)
• InChIKey: QHCBYNWNPPKKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857890
• PubChem SID: 164314833
• PubChem CID: 42962323

CALCULATED PROPERTIES

• Acid pKa: 3.2466226
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.8212159
• LogD (pH = 7.4): -5.7047224
• Log P: 0.9373855
• Molar Refractivity: 66.0797 cm^3
• Polarizability: 24.692286 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.879

Product Information

• Purity: 95%