ChemSpider 2D Image | S-[2-({N-[(2S)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate | C19H37N2O8PS

S-[2-({N-[(2S)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-β-alanyl}amino)ethyl] octanethioate

  • Molecular FormulaC19H37N2O8PS
  • Average mass484.544 Da
  • Monoisotopic mass484.200836 Da
  • ChemSpider ID25058007

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Octanethioate de S-[2-({N-[(2S)-2-hydroxy-3,3-diméthyl-4-(phosphonooxy)butanoyl]-β-alanyl}amino)éthyle] [French] [ACD/IUPAC Name]
Octanethioic acid, S-[2-[[3-[[(2S)-2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]amino]-1-oxopropyl]amino]ethyl] ester [ACD/Index Name]
S-[2-({N-[(2S)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-β-alanyl}amino)ethyl] octanethioate [ACD/IUPAC Name]
S-[2-({N-[(2S)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-β-alanyl}amino)ethyl]-octanthioat [German] [ACD/IUPAC Name]
(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphonic acid
[(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphonic acid
SXO

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.522
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 1.43
ACD/LogD (pH 5.5): -2.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 197 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 388.6±3.0 cm3

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