(2S)-2-{[(2-chloro-5-fluorophenyl)carbamoyl]amino}-3-methylbutanamide

• ChemBase ID: 736251
• Molecular Formular: C12H15ClFN3O2
• Molecular Mass: 287.7178032
• Monoisotopic Mass: 287.08368264
• SMILES: C(=O)(Nc1cc(ccc1Cl)F)N[C@H](C(=O)N)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N)NC(=O)Nc1cc(F)ccc1Cl)C
• InChI: InChI=1S/C12H15ClFN3O2/c1-6(2)10(11(15)18)17-12(19)16-9-5-7(14)3-4-8(9)13/h3-6,10H,1-2H3,(H2,15,18)(H2,16,17,19)/t10-/m0/s1
• InChIKey: IKVIIUAFKVKPCB-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2-chloro-5-fluorophenyl)carbamoyl]amino}-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-{[(2-chloro-5-fluorophenyl)carbamoyl]amino}-3-methylbutanamide
• Synonyms: N~2~-{[(2-chloro-5-fluorophenyl)amino]carbonyl}-L-valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.852593
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.9751333
• LogD (pH = 7.4): 1.975119
• Log P: 1.9751335
• Molar Refractivity: 70.9119 cm^3
• Polarizability: 26.60634 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.97
• LOG S: -2.98
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4