ChemSpider 2D Image | (2S)-6-{[{2-[(2S)-2-Butanylcarbamoyl]benzyl}(methyl)amino]methyl}-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | C26H32N2O7

(2S)-6-{[{2-[(2S)-2-Butanylcarbamoyl]benzyl}(methyl)amino]methyl}-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

  • Molecular FormulaC26H32N2O7
  • Average mass484.542 Da
  • Monoisotopic mass484.220947 Da
  • ChemSpider ID35035719

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2s)-6-[[[2-[[(2s)-Butan-2-Yl]carbamoyl]phenyl]methyl-Methyl-Amino]methyl]-2-(3-Hydroxy-3-Oxopropyl)-2,3-Dihydro-1,4-Benzodioxine-5-Carboxylic Acid
(2S)-6-{[{2-[(2S)-2-Butanylcarbamoyl]benzyl}(methyl)amino]methyl}-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-5-carbonsäure [German] [ACD/IUPAC Name]
(2S)-6-{[{2-[(2S)-2-Butanylcarbamoyl]benzyl}(methyl)amino]methyl}-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid [ACD/IUPAC Name]
1,4-Benzodioxin-2-propanoic acid, 5-carboxy-2,3-dihydro-6-[[methyl[[2-[[[(1S)-1-methylpropyl]amino]carbonyl]phenyl]methyl]amino]methyl]-, (2S)- [ACD/Index Name]
Acide (2S)-6-{[{2-[(2S)-2-butanylcarbamoyl]benzyl}(méthyl)amino]méthyl}-2-(2-carboxyéthyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylique [French] [ACD/IUPAC Name]
B0T

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

Density: 1.3±0.1 g/cm3
Boiling Point: 676.4±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: 362.9±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 129.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 387.1±3.0 cm3

Click to predict properties on the Chemicalize site


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