ChemSpider 2D Image | (2S)-2-(beta-Alanylamino)-3-(1H-imidazol-4-yl)propanoate | C9H13N4O3

(2S)-2-(β-Alanylamino)-3-(1H-imidazol-4-yl)propanoate

  • Molecular FormulaC9H13N4O3
  • Average mass225.225 Da
  • Monoisotopic mass225.099319 Da
  • ChemSpider ID28533045

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(β-Alanylamino)-3-(1H-imidazol-4-yl)propanoat [German] [ACD/IUPAC Name]
(2S)-2-(β-Alanylamino)-3-(1H-imidazol-4-yl)propanoate [ACD/IUPAC Name]
(2S)-2-(β-Alanylamino)-3-(1H-imidazol-4-yl)propanoate [French] [ACD/IUPAC Name]
L-Histidine, β-alanyl-, ion(1-) [ACD/Index Name]
carnosinate
carnosinate anion
carnosinate(1-)
N(α)-(β-alanyl)-L-histidinate
  • Miscellaneous

    • Chemical Class:

      An N-acyl-L-alpha-amino acid anion that is the conjugate base of carnosine, obtained by deprotonation of the carboxy group. ChEBI CHEBI:66874

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

Density:
Boiling Point: 656.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 350.7±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -2.17
ACD/LogD (pH 5.5): -4.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement