ChemSpider 2D Image | (1R,5R,6R)-3-{[(2S)-1-Amino-4-(methylsulfonyl)-1-oxo-2-butanyl]carbamoyl}-6-hydroxy-5-[(4-methylbenzoyl)amino]-3-cyclohexen-1-yl allylcarbamate | C24H32N4O8S

(1R,5R,6R)-3-{[(2S)-1-Amino-4-(methylsulfonyl)-1-oxo-2-butanyl]carbamoyl}-6-hydroxy-5-[(4-methylbenzoyl)amino]-3-cyclohexen-1-yl allylcarbamate

  • Molecular FormulaC24H32N4O8S
  • Average mass536.598 Da
  • Monoisotopic mass536.194092 Da
  • ChemSpider ID10056325

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,5R,6R)-3-{[(2S)-1-Amino-4-(methylsulfonyl)-1-oxo-2-butanyl]carbamoyl}-6-hydroxy-5-[(4-methylbenzoyl)amino]-3-cyclohexen-1-yl allylcarbamate [ACD/IUPAC Name]
(1R,5R,6R)-3-{[(2S)-1-Amino-4-(methylsulfonyl)-1-oxo-2-butanyl]carbamoyl}-6-hydroxy-5-[(4-methylbenzoyl)amino]-3-cyclohexen-1-yl-allylcarbamat [German] [ACD/IUPAC Name]
Allylcarbamate de (1R,5R,6R)-3-{[(2S)-1-amino-4-(méthylsulfonyl)-1-oxo-2-butanyl]carbamoyl}-6-hydroxy-5-[(4-méthylbenzoyl)amino]-3-cyclohexén-1-yle [French] [ACD/IUPAC Name]
Carbamic acid, N-2-propen-1-yl-, (1R,5R,6R)-3-[[[(1S)-1-(aminocarbonyl)-3-(methylsulfonyl)propyl]amino]carbonyl]-6-hydroxy-5-[(4-methylbenzoyl)amino]-3-cyclohexen-1-yl ester [ACD/Index Name]

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

ZINC04200810 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 938.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.1±3.0 kJ/mol
Flash Point: 521.5±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 134.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -0.61
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.62
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.62
Polar Surface Area: 202 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 391.4±5.0 cm3

Click to predict properties on the Chemicalize site


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