(2S)-2-{[(2-fluorophenyl)carbamoyl]amino}-3-methylpentanoic acid

• ChemBase ID: 214252
• Molecular Formular: C13H17FN2O3
• Molecular Mass: 268.2840832
• Monoisotopic Mass: 268.12232063
• SMILES: C(=O)(N[C@H](C(=O)O)C(CC)C)Nc1c(F)cccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C13H17FN2O3/c1-3-8(2)11(12(17)18)16-13(19)15-10-7-5-4-6-9(10)14/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t8?,11-/m0/s1
• InChIKey: SSOSEXFMSKRGIJ-LYNSQETBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2-fluorophenyl)carbamoyl]amino}-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{[(2-fluorophenyl)carbamoyl]amino}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164270162
• PubChem CID: 16405314

CALCULATED PROPERTIES

• Acid pKa: 3.7860546
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9069339
• LogD (pH = 7.4): -0.64616203
• Log P: 2.6226
• Molar Refractivity: 68.8859 cm^3
• Polarizability: 25.821915 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds