(2S,3S)-2-({[4-(2-methoxyphenyl)phenyl]carbamoyl}amino)-3-methylpentanamide

• ChemBase ID: 500009
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N[C@H](C(=O)N)[C@H](CC)C)Nc1ccc(c2c(OC)cccc2)cc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NC(=O)Nc1ccc(cc1)c1ccccc1OC)C
• InChI: InChI=1S/C20H25N3O3/c1-4-13(2)18(19(21)24)23-20(25)22-15-11-9-14(10-12-15)16-7-5-6-8-17(16)26-3/h5-13,18H,4H2,1-3H3,(H2,21,24)(H2,22,23,25)/t13-,18-/m0/s1
• InChIKey: FMQDXPUUSOVEBM-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-({[4-(2-methoxyphenyl)phenyl]carbamoyl}amino)-3-methylpentanamide
• IUPAC Traditional name: (2S,3S)-2-({[4-(2-methoxyphenyl)phenyl]carbamoyl}amino)-3-methylpentanamide
• Synonyms: N~2~-{[(2'-methoxybiphenyl-4-yl)amino]carbonyl}-L-isoleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.351414
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1625097
• LogD (pH = 7.4): 3.1625092
• Log P: 3.1625097
• Molar Refractivity: 102.0911 cm^3
• Polarizability: 40.224617 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.28
• LOG S: -4.59
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7