ChemSpider 2D Image | (2S)-6-[(Allyl{2-[(cyclobutylmethyl)carbamoyl]benzyl}amino)methyl]-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | C29H34N2O7

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

  • Molecular FormulaC29H34N2O7
  • Average mass522.589 Da
  • Monoisotopic mass522.236572 Da
  • ChemSpider ID35034925

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-6-[(Allyl{2-[(cyclobutylmethyl)carbamoyl]benzyl}amino)methyl]-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-5-carbonsäure [German] [ACD/IUPAC Name]
(2S)-6-[(Allyl{2-[(cyclobutylmethyl)carbamoyl]benzyl}amino)methyl]-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid [ACD/IUPAC Name]
(2s)-6-[[[2-(Cyclobutylmethylcarbamoyl)phenyl]methyl-Prop-2-Enyl-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-[[(cyclobutylmethyl)amino]carbonyl]phenyl]methyl]-2-propen-1-ylamino]methyl]-2,3-dihydro-, (2S)- [ACD/Index Name]
Acide (2S)-6-[(allyl{2-[(cyclobutylméthyl)carbamoyl]benzyl}amino)méthyl]-2-(2-carboxyéthyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylique [French] [ACD/IUPAC Name]
2SS

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

Density: 1.3±0.1 g/cm3
Boiling Point: 718.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.3±3.0 kJ/mol
Flash Point: 388.6±32.9 °C
Index of Refraction: 1.599
Molar Refractivity: 140.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.54
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 412.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement