2-{[(3R)-3-Hydroxy-4-(Trimethylammonio)Butanoyl]Amino}Ethanesulfonate

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Properties Simple | Detailed

Formula C9H20N2O5S
IUPAC Name [(2r)-2-hydroxy-4-oxo-4-(2-sulfonatoethylamino)butyl]-trimethyl-ammonium
Molecular Mass 268.331 g·mol−1
Heat of Formation -733.5 ± 16.7 kJ·mol−1
Dipole Moment 40.75 ± 1.08 D
Volume 310.85 Å 3
Surface Area 290.27 Å 2
HOMO Energy -7.88 ± 0.55 eV
LUMO Energy 1.12 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(3r)-3-hydroxy-1-oxo-4-trimethylammoniobutyl]amino]ethanesulfonate
  • 2-[[(3r)-3-hydroxy-4-trimethylammonio-butanoyl]amino]ethanesulfonate
  • 2-[[(3r)-3-hydroxy-4-trimethylazaniumyl-butanoyl]amino]ethanesulfonate
  • 2-[[(3r)-3-hydroxy-4-trimethylazaniumylbutanoyl]amino]ethanesulfonate
CAS Number(s)
  • 115586-21-5
InChIKey XOGRSOSTTBXAGJ-MRVPVSSYSA-N
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