ChemSpider 2D Image | 1,3-Dioxan-5-yl [(2S,3R)-4-{(4-cyano-2,2-dimethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenyl-2-butanyl]carbamate | C29H39N3O8S

1,3-Dioxan-5-yl [(2S,3R)-4-{(4-cyano-2,2-dimethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenyl-2-butanyl]carbamate

  • Molecular FormulaC29H39N3O8S
  • Average mass589.700 Da
  • Monoisotopic mass589.245789 Da
  • ChemSpider ID421426

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(2S,3R)-4-{(4-Cyano-2,2-diméthylbutyl)[(4-méthoxyphényl)sulfonyl]amino}-3-hydroxy-1-phényl-2-butanyl]carbamate de 1,3-dioxan-5-yle [French] [ACD/IUPAC Name]
1,3-Dioxan-5-yl [(2S,3R)-4-{(4-cyano-2,2-dimethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenyl-2-butanyl]carbamate [ACD/IUPAC Name]
1,3-Dioxan-5-yl-[(2S,3R)-4-{(4-cyan-2,2-dimethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenyl-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-3-[(4-cyano-2,2-dimethylbutyl)[(4-methoxyphenyl)sulfonyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-, 1,3-dioxan-5-yl ester [ACD/Index Name]
{(1S,2R)-1-Benzyl-3-[(4-cyano-2,2-dimethyl-butyl)-4-methoxy-benzenesulfonyl)-amino]-2-hydroxy- propyl}-carbamic acid [1,3] dioxan-5-yl ester

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

AIDS095440 [DBID]
AIDS-095440 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.589
Molar Refractivity: 153.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 519.25
ACD/KOC (pH 5.5): 3056.82
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 519.16
ACD/KOC (pH 7.4): 3056.31
Polar Surface Area: 156 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 453.9±5.0 cm3

Click to predict properties on the Chemicalize site


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