S-[2-({N-[(2S)-2-Hydroxy-3,3-Dimethyl-4-(Phosphonooxy)Butanoyl]-β-Alanyl}Amino)Ethyl] Butanethioate

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Properties Simple | Detailed

Formula C15H29N2O8PS
IUPAC Name s-[2-[3-[[(2s)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] butanethioate
Molecular Mass 428.438 g·mol−1
Heat of Formation -1965.2 ± 16.7 kJ·mol−1
Dipole Moment 4.39 ± 1.08 D
Volume 502.68 Å 3
Surface Area 375.64 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy -0.51 ± eV
Point Group Symmetry C1
Synonyms
  • [(3s)-4-[[3-(2-butanoylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-trihydroxy-phosphanium
  • [(3s)-4-[[3-(2-butanoylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-trihydroxy-phosphonium
  • [(3s)-4-[[3-[2-(butyrylthio)ethylamino]-3-keto-propyl]amino]-3-hydroxy-4-keto-2,2-dimethyl-butoxy]-trihydroxy-phosphonium
  • butanethioic acid s-[2-[3-[[(2s)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] ester
  • butanethioic acid s-[2-[[3-[[(2s)-2-hydroxy-3,3-dimethyl-1-oxo-4-phosphonooxybutyl]amino]-1-oxopropyl]amino]ethyl] ester
  • psr
  • s-[2-[3-[[(2s)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] butanethioate
  • s-[2-[3-[[(2s)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] butanethioate
  • thiobutyric acid s-{2-[3-(2-hydroxy-3,3-dimethyl-4-phosphonooxy-butyrylamino)-propionylamino]-ethyl} ester
  • trihydroxy-[(3s)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(1-oxobutylthio)ethylamino]propyl]amino]butoxy]phosphonium
InChIKey PZIQDUSGQUZEBS-CYBMUJFWSA-N
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