O-Phosphono-N-{(2E)-7-[(2-Sulfoethyl)Disulfanyl]-2-Heptenoyl}-L-Threonine

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Properties Simple | Detailed

Formula C13H24NO10PS3
IUPAC Name (2s,3r)-3-phosphonooxy-2-[[(e)-7-(2-sulfoethyldisulfanyl)hept-2-enoyl]amino]butanoic acid
Molecular Mass 481.499 g·mol−1
Heat of Formation -2189.1 ± 16.7 kJ·mol−1
Dipole Moment 5.63 ± 1.08 D
Volume 518.75 Å 3
Surface Area 465.53 Å 2
HOMO Energy -9.22 ± 0.55 eV
LUMO Energy -1.30 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r)-2-[[(e)-1-oxo-7-(2-sulfoethyldisulfanyl)hept-2-enyl]amino]-3-phosphonooxybutanoic acid
  • (2s,3r)-3-phosphonooxy-2-[[(e)-7-(2-sulfoethyldisulfanyl)hept-2-enoyl]amino]butanoic acid
  • (2s,3r)-3-phosphonooxy-2-[[(e)-7-(2-sulfoethyldisulfanyl)hept-2-enoyl]amino]butyric acid
  • o-phosphono-n-{(2e)-7-[(2-sulfoethyl)dithio]hept-2-enoyl}-l-threonine
InChIKey CVQZOMWKHKTFCZ-UIALCFJWSA-N
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