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

• ChemBase ID: 253139
• Molecular Formular: C13H17FN2O3
• Molecular Mass: 268.2840832
• Monoisotopic Mass: 268.12232063
• SMILES: C(=O)(NC(C(=O)O)CCC)NCc1ccc(F)cc1
• Canonical SMILES: CCCC(C(=O)O)NC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C13H17FN2O3/c1-2-3-11(12(17)18)16-13(19)15-8-9-4-6-10(14)7-5-9/h4-7,11H,2-3,8H2,1H3,(H,17,18)(H2,15,16,19)
• InChIKey: PMQAYERLSSGGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(4-fluorophenyl)methyl]carbamoyl}amino)pentanoic acid
• IUPAC Traditional name: 2-({[(4-fluorophenyl)methyl]carbamoyl}amino)pentanoic acid
• Synonyms: 2-({[(4-fluorobenzyl)amino]carbonyl}amino)pentanoic acid

Database IDs

• MDL Number: MFCD08691377
• PubChem SID: 164309049
• PubChem CID: 16227641

CALCULATED PROPERTIES

• Acid pKa: 3.7642496
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.22780073
• LogD (pH = 7.4): -1.3139046
• Log P: 1.9645319
• Molar Refractivity: 67.4685 cm^3
• Polarizability: 25.83004 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.814

Product Information

• Purity: 95%