methyl 3-[(3,3-dimethylbutanamido)methyl]-5-phenylmethanesulfonamidobenzoate

• ChemBase ID: 568494
• Molecular Formular: C22H28N2O5S
• Molecular Mass: 432.53312
• Monoisotopic Mass: 432.17189301
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)CC(C)(C)C)Cc1ccccc1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)CC(C)(C)C)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O5S/c1-22(2,3)13-20(25)23-14-17-10-18(21(26)29-4)12-19(11-17)24-30(27,28)15-16-8-6-5-7-9-16/h5-12,24H,13-15H2,1-4H3,(H,23,25)
• InChIKey: CADOQFBJMVHDMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3,3-dimethylbutanamido)methyl]-5-phenylmethanesulfonamidobenzoate
• IUPAC Traditional name: methyl 3-[(3,3-dimethylbutanamido)methyl]-5-phenylmethanesulfonamidobenzoate
• Synonyms: methyl 3-[(benzylsulfonyl)amino]-5-{[(3,3-dimethylbutanoyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.748024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9030926
• LogD (pH = 7.4): 2.8864636
• Log P: 2.90331
• Molar Refractivity: 115.6717 cm^3
• Polarizability: 45.596134 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.62
• LOG S: -4.88
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 8