(2S,3S)-2-[(benzylsulfamoyl)amino]-3-methylpentanamide

• ChemBase ID: 740839
• Molecular Formular: C13H21N3O3S
• Molecular Mass: 299.38914
• Monoisotopic Mass: 299.13036255
• SMILES: S(=O)(=O)(N[C@H](C(=O)N)[C@H](CC)C)NCc1ccccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C13H21N3O3S/c1-3-10(2)12(13(14)17)16-20(18,19)15-9-11-7-5-4-6-8-11/h4-8,10,12,15-16H,3,9H2,1-2H3,(H2,14,17)/t10-,12-/m0/s1
• InChIKey: JCRBUIRWNPMCSQ-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-[(benzylsulfamoyl)amino]-3-methylpentanamide
• IUPAC Traditional name: (2S,3S)-2-[(benzylsulfamoyl)amino]-3-methylpentanamide
• Synonyms: N~2~-[(benzylamino)sulfonyl]-L-isoleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640914
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7523623
• LogD (pH = 7.4): 0.7501877
• Log P: 0.75239015
• Molar Refractivity: 77.2449 cm^3
• Polarizability: 31.283348 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.09
• LOG S: -2.31
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 6