ChemSpider 2D Image | S-[2-({N-[(2S)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate | C17H33N2O8PS

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

  • Molecular FormulaC17H33N2O8PS
  • Average mass456.491 Da
  • Monoisotopic mass456.169525 Da
  • ChemSpider ID25060886

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Hexanethioate de S-[2-({N-[(2S)-2-hydroxy-3,3-diméthyl-4-(phosphonooxy)butanoyl]-β-alanyl}amino)éthyle] [French] [ACD/IUPAC Name]
Hexanethioic 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] hexanethioate [ACD/IUPAC Name]
S-[2-({N-[(2S)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-β-alanyl}amino)ethyl]-hexanthioat [German] [ACD/IUPAC Name]
(3S)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxyphosphonic acid
[(3S)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy]phosphonic acid
SXH

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: 1.527
Molar Refractivity: 109.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 0.37
ACD/LogD (pH 5.5): -3.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 197 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 355.6±3.0 cm3

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