2-({[(4-fluorophenyl)methyl]carbamoyl}amino)-3-methylbutanoic acid

• ChemBase ID: 253203
• Molecular Formular: C13H17FN2O3
• Molecular Mass: 268.2840832
• Monoisotopic Mass: 268.12232063
• SMILES: C(=O)(NC(C(=O)O)C(C)C)NCc1ccc(F)cc1
• Canonical SMILES: CC(C(C(=O)O)NC(=O)NCc1ccc(cc1)F)C
• InChI: InChI=1S/C13H17FN2O3/c1-8(2)11(12(17)18)16-13(19)15-7-9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)
• InChIKey: OWUMZXHQKNVKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(4-fluorophenyl)methyl]carbamoyl}amino)-3-methylbutanoic acid
• IUPAC Traditional name: 2-({[(4-fluorophenyl)methyl]carbamoyl}amino)-3-methylbutanoic acid
• Synonyms: 2-({[(4-fluorobenzyl)amino]carbonyl}amino)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD08729255
• PubChem SID: 164309113
• PubChem CID: 4351971

CALCULATED PROPERTIES

• Acid pKa: 3.7605715
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.14465092
• LogD (pH = 7.4): -1.3951111
• Log P: 1.8849361
• Molar Refractivity: 67.3391 cm^3
• Polarizability: 25.83004 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.684

Product Information

• Purity: 95%