(2S,3S)-3-methyl-2-[(2-methyl-1-benzofuran-5-yl)formamido]pentanamide

• ChemBase ID: 777993
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: N(C(=O)c1cc2cc(oc2cc1)C)[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NC(=O)c1ccc2c(c1)cc(o2)C)C
• InChI: InChI=1S/C16H20N2O3/c1-4-9(2)14(15(17)19)18-16(20)11-5-6-13-12(8-11)7-10(3)21-13/h5-9,14H,4H2,1-3H3,(H2,17,19)(H,18,20)/t9-,14-/m0/s1
• InChIKey: NUIQTZPCEQJCCK-XPTSAGLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-[(2-methyl-1-benzofuran-5-yl)formamido]pentanamide
• IUPAC Traditional name: (2S,3S)-3-methyl-2-[(2-methyl-1-benzofuran-5-yl)formamido]pentanamide
• Synonyms: N-[(1S,2S)-1-(aminocarbonyl)-2-methylbutyl]-2-methyl-1-benzofuran-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.783267
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9781157
• LogD (pH = 7.4): 1.9781157
• Log P: 1.9781157
• Molar Refractivity: 80.0212 cm^3
• Polarizability: 31.556469 Å^3
• Polar Surface Area: 85.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -3.7
• Polar Surface Area: 85.33 Å^2
• Rotatable Bonds: 5