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Search term: XHFVGHPGDLDEQO-ZETCQYMHSA-K (Found by InChIKey (full match))

ChemSpider 2D Image | 3-{[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]amino}propanoate | C9H15NO8P

3-{[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]amino}propanoate

  • Molecular FormulaC9H15NO8P
  • Average mass296.193 Da
  • Monoisotopic mass296.055176 Da
  • ChemSpider ID21864767
  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

3-{[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]amino}propanoat [German] [ACD/IUPAC Name]
3-{[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]amino}propanoate [ACD/IUPAC Name]
3-{[(2R)-2-Hydroxy-3,3-diméthyl-4-(phosphonatooxy)butanoyl]amino}propanoate [French] [ACD/IUPAC Name]
β-Alanine, N-[(2R)-2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]-, ion(3-) [ACD/Index Name]
(R)-4'-phosphopantothenate
(R)-4'-phosphonatopantothenate(3-)
(R)-4'-phosphopantothenate
(R)-4'-phosphopantothenate(3-)
3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanamido]propanoate
4'-phosphopantothenate
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  • Miscellaneous
    • Chemical Class:

      An organophosphate oxoanion that is the trianion of (R)-5-phosphopantothenic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3 ChEBI CHEBI:10986

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

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: 8
#Rule of 5 Violations: 1
ACD/LogP: -1.81
ACD/LogD (pH 5.5): -6.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 172 Å2
Polarizability:
Surface Tension:
Molar Volume:

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