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

• ChemBase ID: 214227
• Molecular Formular: C12H15FN2O3
• Molecular Mass: 254.2575032
• Monoisotopic Mass: 254.10667057
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)Nc1ccc(F)cc1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C12H15FN2O3/c1-7(2)10(11(16)17)15-12(18)14-9-5-3-8(13)4-6-9/h3-7,10H,1-2H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
• InChIKey: HKEVUDPCJJUDCM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270137
• PubChem CID: 946673

CALCULATED PROPERTIES

• Acid pKa: 3.674761
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.3548435
• LogD (pH = 7.4): -1.1374347
• Log P: 2.1780314
• Molar Refractivity: 64.2849 cm^3
• Polarizability: 23.998585 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds