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Search term: JDMUPRLRUUMCTL-VIFPVBQESA-L (Found by InChIKey (full match))

ChemSpider 2D Image | N~3~-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide | C11H21N2O7PS

N3-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanylethyl)-β-alaninamide

  • Molecular FormulaC11H21N2O7PS
  • Average mass356.333 Da
  • Monoisotopic mass356.081818 Da
  • ChemSpider ID26332340
  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Butanamide, 2-hydroxy-N-[3-[(2-mercaptoethyl)amino]-3-oxopropyl]-3,3-dimethyl-4-(phosphonooxy)-, ion(2-), (2R)- [ACD/Index Name]
N3-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanylethyl)-β-alaninamid [German] [ACD/IUPAC Name]
N3-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanylethyl)-β-alaninamide [ACD/IUPAC Name]
N3-[(2R)-2-Hydroxy-3,3-diméthyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanyléthyl)-β-alaninamide [French] [ACD/IUPAC Name]
D-Pantetheine 4'-phosphate
D-pantetheine 4'-phosphate(2-)
N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanylethyl)-β-alaninamide
  • Miscellaneous
    • Chemical Class:

      Pantetheine 4'-phosphate(2-) with D (R) configuration at the 2' position. The dianion formed from D-pantetheine 4'-phosphate by deprotonation ; of the phosphate group; major microspecies at pH 7.3. ChEBI CHEBI:61723

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -1.88
ACD/LogD (pH 5.5): -5.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 199 Å2
Polarizability:
Surface Tension:
Molar Volume:

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