(2S)-2-({[2-(benzyloxy)phenyl]carbamoyl}amino)-4-methylpentanamide

• ChemBase ID: 431919
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N[C@H](C(=O)N)CC(C)C)Nc1c(OCc2ccccc2)cccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)Nc1ccccc1OCc1ccccc1)C
• InChI: InChI=1S/C20H25N3O3/c1-14(2)12-17(19(21)24)23-20(25)22-16-10-6-7-11-18(16)26-13-15-8-4-3-5-9-15/h3-11,14,17H,12-13H2,1-2H3,(H2,21,24)(H2,22,23,25)/t17-/m0/s1
• InChIKey: JWOZSWKXKIYMGL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.93007
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1618035
• LogD (pH = 7.4): 3.1617916
• Log P: 3.1618037
• Molar Refractivity: 101.6445 cm^3
• Polarizability: 38.867744 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.11
• LOG S: -4.45
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 8