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Search term: XQYALQVLCNHCFT-CBAPKCEASA-K (Found by InChIKey (full match))
ChemSpider 2D Image | (2R)-2-({N-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-beta-alanyl}amino)-3-sulfanylpropanoate | C12H20N2O9PS

(2R)-2-({N-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-β-alanyl}amino)-3-sulfanylpropanoate

  • Molecular FormulaC12H20N2O9PS
  • Average mass399.336 Da
  • Monoisotopic mass399.064362 Da
  • ChemSpider ID26333197

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-2-({N-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-β-alanyl}amino)-3-sulfanylpropanoat [German] [ACD/IUPAC Name]
(2R)-2-({N-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-β-alanyl}amino)-3-sulfanylpropanoate [ACD/IUPAC Name]
(2R)-2-({N-[(2R)-2-Hydroxy-3,3-diméthyl-4-(phosphonatooxy)butanoyl]-β-alanyl}amino)-3-sulfanylpropanoate [French] [ACD/IUPAC Name]
L-Cysteine, N-[(2R)-2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]-β-alanyl-, ion(3-) [ACD/Index Name]
(R)-4'-phospho-N-pantothenoyl-L-cysteine
(R)-4'-Phosphopantothenoyl-L-cysteine
4'-phospho-N-pantothenoylcysteine
4'-phosphopantothenoylcysteine
4'-P-N-pantothenoylcysteine
4-P-N-pantothenoylcysteine
More...
  • Miscellaneous

    • Chemical Class:

      Trianion of N-[(R)-4-phosphopantothenoyl]-L-cysteine arising from deprotonation of carboxylic acid and phosphate functions. ChEBI CHEBI:59458

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: 11
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -1.67
ACD/LogD (pH 5.5): -6.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 240 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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