(2S)-2-acetamido-4-methyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pentanamide

• ChemBase ID: 505321
• Molecular Formular: C24H30N2O3S
• Molecular Mass: 426.5716
• Monoisotopic Mass: 426.19771383
• SMILES: c12c(OC(C2)CNC(=O)[C@@H](NC(=O)C)CC(C)C)ccc(c1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)[C@@H](NC(=O)C)CC(C)C
• InChI: InChI=1S/C24H30N2O3S/c1-15(2)11-22(26-16(3)27)24(28)25-14-20-13-19-12-18(7-10-23(19)29-20)17-5-8-21(30-4)9-6-17/h5-10,12,15,20,22H,11,13-14H2,1-4H3,(H,25,28)(H,26,27)/t20?,22-/m0/s1
• InChIKey: ASOYHVCVNKOIBY-IAXKEJLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-4-methyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pentanamide
• IUPAC Traditional name: (2S)-2-acetamido-4-methyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pentanamide
• Synonyms: N~2~-acetyl-N~1~-({5-[4-(methylthio)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.897297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9301264
• LogD (pH = 7.4): 3.9301252
• Log P: 3.9301267
• Molar Refractivity: 121.7607 cm^3
• Polarizability: 48.78297 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.83
• LOG S: -6.36
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6