ChemSpider 2D Image | N~3~-[(2R)-2-Hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide | C9H20N2O10P2

N3-[(2R)-2-Hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-β-alaninamide

  • Molecular FormulaC9H20N2O10P2
  • Average mass378.210 Da
  • Monoisotopic mass378.059326 Da
  • ChemSpider ID35033425
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Diphosphoric acid, mono[(3R)-4-[(3-amino-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester [ACD/Index Name]
N3-[(2R)-2-Hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-β-alaninamid [German] [ACD/IUPAC Name]
N3-[(2R)-2-Hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-β-alaninamide [ACD/IUPAC Name]
N3-[(2R)-2-Hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-diméthylbutanoyl]-β-alaninamide [French] [ACD/IUPAC Name]
0OR
CoA
Coenzyme A [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.544
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -3.95
ACD/LogD (pH 5.5): -8.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 225 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 78.5±3.0 dyne/cm
Molar Volume: 235.3±3.0 cm3

Click to predict properties on the Chemicalize site






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