ChemSpider 2D Image | 2-[3-carboxylato-3-(trimethylammonio)propyl]-L-histidine | C13H22N4O4

2-[3-carboxylato-3-(trimethylammonio)propyl]-L-histidine

  • Molecular FormulaC13H22N4O4
  • Average mass298.338 Da
  • Monoisotopic mass298.164093 Da
  • ChemSpider ID28639403

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

1H-Imidazole-2-propanaminium, 5-[(2S)-2-amino-2-carboxyethyl]-α-carboxy-N,N,N-trimethyl-, inner salt [ACD/Index Name]
2-[3-carboxylato-3-(trimethylammonio)propyl]-L-histidine
4-{4-[(2S)-2-Amino-2-carboxyethyl]-1H-imidazol-2-yl}-2-(trimethylammonio)butanoat [German] [ACD/IUPAC Name]
4-{4-[(2S)-2-Amino-2-carboxyethyl]-1H-imidazol-2-yl}-2-(trimethylammonio)butanoate [ACD/IUPAC Name]
4-{4-[(2S)-2-Amino-2-carboxyéthyl]-1H-imidazol-2-yl}-2-(triméthylammonio)butanoate [French] [ACD/IUPAC Name]
4-{5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-2-(trimethylazaniumyl)butanoate
  • Miscellaneous

    • Chemical Class:

      A <stereo>L</stereo>-histidine derivative that is <stereo>L</stereo>-histidine substituted at poisition 2 (on the imidazole ring) by a 3-carboxylato-3-(trimethylammonio)propyl group. ChEBI CHEBI:73766
      A L-histidine derivative that is L-histidine substituted at poisition 2 (on the imidazole ring) by a 3-carboxylato-3-(trimethylammonio)propyl group. ChEBI CHEBI:73766

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -5.07
ACD/LogD (pH 5.5): -5.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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