ChemSpider 2D Image | (2R,3E)-2-{[(2S)-2-Ethylhexanoyl](2-methyl-2-propanyl)amino}-N-{[(4-methylphenyl)sulfonyl]methyl}-3-heptenamide | C27H44N2O4S

(2R,3E)-2-{[(2S)-2-Ethylhexanoyl](2-methyl-2-propanyl)amino}-N-{[(4-methylphenyl)sulfonyl]methyl}-3-heptenamide

  • Molecular FormulaC27H44N2O4S
  • Average mass492.714 Da
  • Monoisotopic mass492.302185 Da
  • ChemSpider ID62557381

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3E)-2-{[(2S)-2-Ethylhexanoyl](2-methyl-2-propanyl)amino}-N-{[(4-methylphenyl)sulfonyl]methyl}-3-heptenamid [German] [ACD/IUPAC Name]
(2R,3E)-2-{[(2S)-2-Ethylhexanoyl](2-methyl-2-propanyl)amino}-N-{[(4-methylphenyl)sulfonyl]methyl}-3-heptenamide [ACD/IUPAC Name]
(2R,3E)-2-{[(2S)-2-Éthylhexanoyl](2-méthyl-2-propanyl)amino}-N-{[(4-méthylphényl)sulfonyl]méthyl}-3-hepténamide [French] [ACD/IUPAC Name]
3-Heptenamide, 2-[(1,1-dimethylethyl)[(2S)-2-ethyl-1-oxohexyl]amino]-N-[[(4-methylphenyl)sulfonyl]methyl]-, (2R,3E)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 664.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 355.6±31.5 °C
Index of Refraction: 1.515
Molar Refractivity: 140.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2496.20
ACD/KOC (pH 5.5): 9405.19
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2495.76
ACD/KOC (pH 7.4): 9403.55
Polar Surface Area: 92 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 465.8±3.0 cm3

Click to predict properties on the Chemicalize site


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