ChemSpider 2D Image | S-[2-({N-[(2S)-2-Hydroxy-4-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (2E)-2-butenethioate | C15H28N2O11P2S

S-[2-({N-[(2S)-2-Hydroxy-4-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-β-alanyl}amino)ethyl] (2E)-2-butenethioate

  • Molecular FormulaC15H28N2O11P2S
  • Average mass506.402 Da
  • Monoisotopic mass506.088898 Da
  • ChemSpider ID61712545

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2E)-2-Butènethioate de S-[2-({N-[(2S)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-diméthylbutanoyl]-β-alanyl}amino)éthyle] [French] [ACD/IUPAC Name]
(2E)-2-Butènethioate de S-[2-({N-[(2S)-2-hydroxy-4-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-diméthylbutanoyl]-β-alanyl}amino)éthyle] [French] [ACD/IUPAC Name]
2-Butenethioic acid, S-[2-[[3-[[(2S)-2-hydroxy-4-[[(S)-hydroxy(phosphonooxy)phosphinyl]oxy]-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester, (2E)- [ACD/Index Name]
2-Butenethioic acid, S-[2-[[3-[[(2S)-2-hydroxy-4-[[hydroxy(phosphonooxy)phosphinyl]oxy]-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester, (2E)- [ACD/Index Name]
S-[2-({N-[(2S)-2-Hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-β-alanyl}amino)ethyl] (2E)-2-butenethioate [ACD/IUPAC Name]
S-[2-({N-[(2S)-2-Hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-β-alanyl}amino)ethyl]-(2E)-2-butenthioat [German] [ACD/IUPAC Name]
S-[2-({N-[(2S)-2-Hydroxy-4-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-β-alanyl}amino)ethyl] (2E)-2-butenethioate [ACD/IUPAC Name]
S-[2-({N-[(2S)-2-Hydroxy-4-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-β-alanyl}amino)ethyl]-(2E)-2-butenthioat [German] [ACD/IUPAC Name]
CoO
Crotonyl coenzyme A

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.553
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -2.13
ACD/LogD (pH 5.5): -7.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 254 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 344.2±3.0 cm3

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