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Search term: NZBPOEFEMNTREQ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2S)-6-[(Allyl{2-[(cyclohexylmethyl)carbamoyl]benzyl}amino)methyl]-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | C31H38N2O7

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

  • Molecular FormulaC31H38N2O7
  • Average mass550.643 Da
  • Monoisotopic mass550.267883 Da
  • ChemSpider ID35034161

  • 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}(Prop-2-En-1-Yl)amino]methyl}-2,3-Dihydro-1,4-Benzodioxine-5-Carboxylic Acid
(2S)-6-[(Allyl{2-[(cyclohexylmethyl)carbamoyl]benzyl}amino)methyl]-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-5-carbonsäure [German] [ACD/IUPAC Name]
(2S)-6-[(Allyl{2-[(cyclohexylmethyl)carbamoyl]benzyl}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-6-[[[[2-[[(cyclohexylmethyl)amino]carbonyl]phenyl]methyl]-2-propen-1-ylamino]methyl]-2,3-dihydro-, (2S)- [ACD/Index Name]
Acide (2S)-6-[(allyl{2-[(cyclohexylméthyl)carbamoyl]benzyl}amino)méthyl]-2-(2-carboxyéthyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylique [French] [ACD/IUPAC Name]
O3N

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

Density: 1.2±0.1 g/cm3
Boiling Point: 735.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 398.9±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 150.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 1.76
ACD/KOC (pH 5.5): 6.71
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 447.8±3.0 cm3

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