ChemSpider 2D Image | (2S)-3-(1H-Imidazol-5-yl)-2-({[(4S,5R)-2,3,4,5-tetrahydroxytetrahydro-2H-pyran-2-yl]methyl}amino)propanoic acid (non-preferred name) | C12H19N3O7

(2S)-3-(1H-Imidazol-5-yl)-2-({[(4S,5R)-2,3,4,5-tetrahydroxytetrahydro-2H-pyran-2-yl]methyl}amino)propanoic acid (non-preferred name)

  • Molecular FormulaC12H19N3O7
  • Average mass317.295 Da
  • Monoisotopic mass317.122314 Da
  • ChemSpider ID58784186

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(2S)-3-(1H-Imidazol-5-yl)-2-({[(4S,5R)-2,3,4,5-tetrahydroxytetrahydro-2H-pyran-2-yl]methyl}amino)propanoic acid (non-preferred name) [ACD/IUPAC Name]
(2S)-3-(1H-Imidazol-5-yl)-2-({[(4S,5R)-2,3,4,5-tetrahydroxytetrahydro-2H-pyran-2-yl]methyl}amino)propansäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (2S)-3-(1H-imidazol-5-yl)-2-({[(4S,5R)-2,3,4,5-tétrahydroxytétrahydro-2H-pyran-2-yl]méthyl}amino)propanoïque (non-preferred name) [French] [ACD/IUPAC Name]
D-threo-2-Hexulopyranose, 1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-deoxy-, (3ξ)- [ACD/Index Name]
25020-13-7 [RN]
Fructose-histidine

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

Density: 1.7±0.1 g/cm3
Boiling Point: 676.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 363.0±31.5 °C
Index of Refraction: 1.676
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.94
ACD/LogD (pH 5.5): -5.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 168 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 93.7±3.0 dyne/cm
Molar Volume: 190.5±3.0 cm3

Click to predict properties on the Chemicalize site


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