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Search term: CGYKHWUDQZHKBD-LLVKDONJSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | S-[2-({N-[(2S)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate | C13H26N3O8PS

S-[2-({N-[(2S)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-β-alanyl}amino)ethyl] aminoethanethioate

  • Molecular FormulaC13H26N3O8PS
  • Average mass415.400 Da
  • Monoisotopic mass415.117828 Da
  • ChemSpider ID59053792

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Aminoéthanethioate de S-[2-({N-[(2S)-2-hydroxy-3,3-diméthyl-4-(phosphonooxy)butanoyl]-β-alanyl}amino)éthyle] [French] [ACD/IUPAC Name]
Ethanethioic acid, 2-amino-, S-[2-[[3-[[(2S)-2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]amino]-1-oxopropyl]amino]ethyl] ester [ACD/Index Name]
S-[2-({N-[(2S)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-β-alanyl}amino)ethyl] aminoethanethioate [ACD/IUPAC Name]
S-[2-({N-[(2S)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-β-alanyl}amino)ethyl]-aminoethanthioat [German] [ACD/IUPAC Name]
H2V

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.556
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: -2.50
ACD/LogD (pH 5.5): -5.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 65.6±3.0 dyne/cm
Molar Volume: 293.2±3.0 cm3

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