N~3~-[(2R)-2-Hydroxy-4-{[(R)-Hydroxy(Phosphonooxy)Phosphoryl]Oxy}-3,3-Dimethylbutanoyl]-N-(2-Sulfanylethyl)-β-Alaninamide

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Properties Simple | Detailed

Formula C11H24N2O10P2S
IUPAC Name [(3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
Molecular Mass 438.328 g·mol−1
Heat of Formation -2545.7 ± 16.7 kJ·mol−1
Dipole Moment 10.39 ± 1.08 D
Volume 472.75 Å 3
Surface Area 406.83 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -1.24 ± eV
Point Group Symmetry C1
Synonyms
  • [(3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
  • [(3r)-3-hydroxy-4-[[3-(2-mercaptoethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] phosphono hydrogen phosphate
  • [(3r)-3-hydroxy-4-keto-4-[[3-keto-3-(2-mercaptoethylamino)propyl]amino]-2,2-dimethyl-butyl] phosphono hydrogen phosphate
InChIKey UQURMDBHCKDEJS-VIFPVBQESA-N
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