(2S)-4-methyl-2-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}pentanamide

• ChemBase ID: 328191
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C14H23N3O2S/c1-7(2)6-10(12(15)18)17-13(19)11-9(5)16-14(20-11)8(3)4/h7-8,10H,6H2,1-5H3,(H2,15,18)(H,17,19)/t10-/m0/s1
• InChIKey: KVUOBVQSPVDRQU-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}pentanamide
• IUPAC Traditional name: (2S)-2-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)formamido]-4-methylpentanamide
• Synonyms: N~2~-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8306098
• LogD (pH = 7.4): 1.8306657
• Log P: 1.8306665
• Molar Refractivity: 79.3335 cm^3
• Polarizability: 30.46265 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.18
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 6