ChemSpider 2D Image | (2S)-2-(2-Carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | C29H36N2O7

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

  • Molecular FormulaC29H36N2O7
  • Average mass524.605 Da
  • Monoisotopic mass524.252258 Da
  • ChemSpider ID35034253
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-(2-Carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxin-5-carbonsäure [German] [ACD/IUPAC Name]
(2S)-2-(2-Carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid [ACD/IUPAC Name]
(2s)-6-[[[2-(Cyclohexylmethylcarbamoyl)phenyl]methyl-Methyl-Amino]methyl]-2-(3-Hydroxy-3-Oxopropyl)-2,3-Dihydro-1,4-Benzodioxine-5-Carboxylic Acid
1,4-Benzodioxin-2-propanoic acid, 5-carboxy-6-[[[[2-[[(cyclohexylmethyl)amino]carbonyl]phenyl]methyl]methylamino]methyl]-2,3-dihydro-, (2S)- [ACD/Index Name]
Acide (2S)-2-(2-carboxyéthyl)-6-{[{2-[(cyclohexylméthyl)carbamoyl]benzyl}(méthyl)amino]méthyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylique [French] [ACD/IUPAC Name]
QCH

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 720.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 389.6±32.9 °C
Index of Refraction: 1.588
Molar Refractivity: 141.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.28
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 419.7±3.0 cm3

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