ChemSpider 2D Image | (2S,3R)-3-{[(2S,3S,4R,5R,6S)-3-Acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic a cid | C18H32N2O13

(2S,3R)-3-{[(2S,3S,4R,5R,6S)-3-Acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic a cid

  • Molecular FormulaC18H32N2O13
  • Average mass484.452 Da
  • Monoisotopic mass484.190430 Da
  • ChemSpider ID24589494

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2S,3R)-3-{[(2S,3S,4R,5R,6S)-3-Acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic a cid [ACD/IUPAC Name]
(2S,3R)-3-{[(2S,3S,4R,5R,6S)-3-Acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name)
(2S,3R)-3-{[(2S,3S,4R,5R,6S)-3-Acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutansäure [German] [ACD/IUPAC Name]
Acide (2S,3R)-3-{[(2S,3S,4R,5R,6S)-3-acétamido-5-hydroxy-6-(hydroxyméthyl)-4-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-yl]oxy}-2-aminobuta noïque [French] [ACD/IUPAC Name]
β-L-Allopyranoside, (1R,2S)-2-amino-2-carboxy-1-methylethyl 2-(acetylamino)-3-O-α-L-allopyranosyl-2-deoxy- [ACD/Index Name]
(2S,3R)-3-[(2S,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-aminobutanoic acid
60280-58-2 [RN]
Gal β(1-3)GalNAc-α-Thr
MFCD02683396

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

Density: 1.6±0.1 g/cm3
Boiling Point: 872.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.1±6.0 kJ/mol
Flash Point: 481.5±34.3 °C
Index of Refraction: 1.613
Molar Refractivity: 106.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 10
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -3.35
ACD/LogD (pH 5.5): -6.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 251 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 88.6±5.0 dyne/cm
Molar Volume: 305.2±5.0 cm3

Click to predict properties on the Chemicalize site


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