ChemSpider 2D Image | ovothiol B | C8H13N3O2S

ovothiol B

  • Molecular FormulaC8H13N3O2S
  • Average mass215.273 Da
  • Monoisotopic mass215.072845 Da
  • ChemSpider ID29215723

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-2-(Methylammonio)-3-(1-methyl-4-sulfanyl-1H-imidazol-5-yl)propanoat [German] [ACD/IUPAC Name]
(2S)-2-(Methylammonio)-3-(1-methyl-4-sulfanyl-1H-imidazol-5-yl)propanoate [ACD/IUPAC Name]
(2S)-2-(Méthylammonio)-3-(1-méthyl-4-sulfanyl-1H-imidazol-5-yl)propanoate [French] [ACD/IUPAC Name]
L-Histidine, 5-mercapto-N,3-dimethyl- [ACD/Index Name]
ovothiol B
(2S)-2-(methylazaniumyl)-3-(1-methyl-4-sulfanyl-1H-imidazol-5-yl)propanoate
L-ovothiol B
N,3-dimethyl-5-sulfanyl-L-histidine
ovothiol B zwitterion
  • Miscellaneous

    • Chemical Class:

      A <stereo>L</stereo>-histidine derivative that is <element>N</element>-methyl-<stereo>L</stereo>-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respec tively. ChEBI CHEBI:82724, CHEBI:83413
      A L-histidine derivative that is N-methyl-L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. ChEBI CHEBI:83413
      An <stereo>L</stereo>-<locant>alpha</locant>-amino acid zwitterion formed from ovothiol B by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. ChEBI CHEBI:82724, CHEBI:83413
      An L-alpha-amino acid zwitterion formed from ovothiol B by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. ChEBI CHEBI:82724

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 467.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 236.4±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.87
ACD/LogD (pH 5.5): -2.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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