ChemSpider 2D Image | 4-Nitrobenzyl (2R,4R)-4-(acetylsulfanyl)-2-{[{[(2-methyl-2-propanyl)oxy]carbonyl}(sulfamoyl)amino]methyl}-1-pyrrolidinecarboxylate | C20H28N4O9S2

4-Nitrobenzyl (2R,4R)-4-(acetylsulfanyl)-2-{[{[(2-methyl-2-propanyl)oxy]carbonyl}(sulfamoyl)amino]methyl}-1-pyrrolidinecarboxylate

  • Molecular FormulaC20H28N4O9S2
  • Average mass532.588 Da
  • Monoisotopic mass532.129761 Da
  • ChemSpider ID110092535

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R,4R)-4-(Acétylsulfanyl)-2-{[{[(2-méthyl-2-propanyl)oxy]carbonyl}(sulfamoyl)amino]méthyl}-1-pyrrolidinecarboxylate de 4-nitrobenzyle [French] [ACD/IUPAC Name]
1-Pyrrolidinecarboxylic acid, 4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, (4-nitrophenyl)methyl ester, (2R,4R)- [ACD/Index Name]
4-Nitrobenzyl (2R,4R)-4-(acetylsulfanyl)-2-{[{[(2-methyl-2-propanyl)oxy]carbonyl}(sulfamoyl)amino]methyl}-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
4-Nitrobenzyl-(2R,4R)-4-(acetylsulfanyl)-2-{[{[(2-methyl-2-propanyl)oxy]carbonyl}(sulfamoyl)amino]methyl}-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 686.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 369.2±34.3 °C
Index of Refraction: 1.616
Molar Refractivity: 127.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.25
ACD/KOC (pH 5.5): 351.05
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.19
ACD/KOC (pH 7.4): 350.19
Polar Surface Area: 216 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 69.8±5.0 dyne/cm
Molar Volume: 365.0±5.0 cm3

Click to predict properties on the Chemicalize site


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