(2S)-2-{[(4-chloro-2-ethylphenyl)carbamoyl]amino}-4-methylpentanamide

• ChemBase ID: 657635
• Molecular Formular: C15H22ClN3O2
• Molecular Mass: 311.80708
• Monoisotopic Mass: 311.14005464
• SMILES: C(=O)(N[C@H](C(=O)N)CC(C)C)Nc1c(cc(cc1)Cl)CC
• Canonical SMILES: CCc1cc(Cl)ccc1NC(=O)N[C@H](C(=O)N)CC(C)C
• InChI: InChI=1S/C15H22ClN3O2/c1-4-10-8-11(16)5-6-12(10)18-15(21)19-13(14(17)20)7-9(2)3/h5-6,8-9,13H,4,7H2,1-3H3,(H2,17,20)(H2,18,19,21)/t13-/m0/s1
• InChIKey: AXWVDAWXLTXLDU-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(4-chloro-2-ethylphenyl)carbamoyl]amino}-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-{[(4-chloro-2-ethylphenyl)carbamoyl]amino}-4-methylpentanamide
• Synonyms: N~2~-{[(4-chloro-2-ethylphenyl)amino]carbonyl}-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.571797
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.1570365
• LogD (pH = 7.4): 3.1570363
• Log P: 3.1570365
• Molar Refractivity: 85.0157 cm^3
• Polarizability: 32.2545 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.5
• LOG S: -4.46
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6