ChemSpider 2D Image | 1-O-(4-{Ethyl[(2S)-1-(4-hydroxyphenyl)-2-propanyl]ammonio}butanoyl)-alpha-L-talopyranuronate | C21H31NO9

1-O-(4-{Ethyl[(2S)-1-(4-hydroxyphenyl)-2-propanyl]ammonio}butanoyl)-α-L-talopyranuronate

  • Molecular FormulaC21H31NO9
  • Average mass441.472 Da
  • Monoisotopic mass441.199890 Da
  • ChemSpider ID62473107

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1-O-(4-{Ethyl[(2S)-1-(4-hydroxyphenyl)-2-propanyl]amino}butanoyl)-α-L-talopyranuronic acid [ACD/IUPAC Name]
1-O-(4-{Ethyl[(2S)-1-(4-hydroxyphenyl)-2-propanyl]amino}butanoyl)-α-L-talopyranuronsäure [German] [ACD/IUPAC Name]
1-O-(4-{Ethyl[(2S)-1-(4-hydroxyphenyl)-2-propanyl]ammonio}butanoyl)-α-L-talopyranuronat [German] [ACD/IUPAC Name]
1-O-(4-{Ethyl[(2S)-1-(4-hydroxyphenyl)-2-propanyl]ammonio}butanoyl)-α-L-talopyranuronate [ACD/IUPAC Name]
1-O-(4-{Éthyl[(2S)-1-(4-hydroxyphényl)-2-propanyl]ammonio}butanoyl)-α-L-talopyranuronate [French] [ACD/IUPAC Name]
Acide 1-O-(4-{éthyl[(2S)-1-(4-hydroxyphényl)-2-propanyl]amino}butanoyl)-α-L-talopyranuronique [French] [ACD/IUPAC Name]
α-L-Talopyranuronic acid, 1-[4-[(1S)-ethyl[(1S,1S)-2-(4-hydroxyphenyl)-1-methylethyl]ammonio]butanoate], inner salt [ACD/Index Name]
α-L-Talopyranuronic acid, 1-[4-[ethyl[(1S)-2-(4-hydroxyphenyl)-1-methylethyl]amino]butanoate] [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 663.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 354.9±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 109.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.02
ACD/LogD (pH 5.5): -1.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 70.4±5.0 dyne/cm
Molar Volume: 318.9±5.0 cm3

Click to predict properties on the Chemicalize site


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