N,N,3-Trimethyl-5-Sulfanyl-L-Histidine

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Properties Simple | Detailed

Formula C9H15N3O2S
IUPAC Name (2s)-2-(dimethylamino)-3-(3-methyl-5-sulfanyl-imidazol-3-ium-4-ylium-4-yl)propanoic acid
Molecular Mass 229.299 g·mol−1
Heat of Formation -272.8 ± 16.7 kJ·mol−1
Dipole Moment 5.17 ± 1.08 D
Volume 279.77 Å 3
Surface Area 245.13 Å 2
HOMO Energy -8.19 ± 0.55 eV
LUMO Energy -0.40 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-dimethylamino-3-(3-methyl-5-sulfanyl-imidazol-4-yl)propanoic acid
  • (2s)-2-dimethylamino-3-(3-methyl-5-sulfanylimidazol-4-yl)propanoic acid
  • (2s)-2-dimethylamino-3-(5-mercapto-3-methyl-4-imidazolyl)propanoic acid
  • (2s)-2-dimethylamino-3-(5-mercapto-3-methyl-imidazol-4-yl)propionic acid
  • 1-methyl-alpha(n), alpha(n)-dimethyl-4-thiohistidine
  • l-histidine, 5-mercapto-n,n,3-trimethyl-
  • ovothiol
  • ovothiol c
CAS Number(s)
  • 105496-34-2
InChIKey ONAWDGXCZMVYMN-ZETCQYMHSA-N
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