ChemSpider 2D Image | 3-O-(N-acetyl-beta-D-glucosaminyl)-L-threonine | C12H22N2O8

3-O-(N-acetyl-β-D-glucosaminyl)-L-threonine

  • Molecular FormulaC12H22N2O8
  • Average mass322.312 Da
  • Monoisotopic mass322.137604 Da
  • ChemSpider ID58145828

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,3R)-3-{[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name) [ACD/IUPAC Name]
(2S,3R)-3-{[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutansäure (non-preferred name) [German] [ACD/IUPAC Name]
3-O-(N-acetyl-β-D-glucosaminyl)-L-threonine
Acide (2S,3R)-3-{[(2R,3R,4R,5S,6R)-3-acétamido-4,5-dihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoïque (non-preferred name) [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1R,2S)-2-amino-2-carboxy-1-methylethyl 2-(acetylamino)-2-deoxy- [ACD/Index Name]
O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-L-threonine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 686.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 115.2±6.0 kJ/mol
Flash Point: 369.2±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 72.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.76
ACD/LogD (pH 5.5): -3.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 172 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 73.4±5.0 dyne/cm
Molar Volume: 220.0±5.0 cm3

Click to predict properties on the Chemicalize site


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