ChemSpider 2D Image | (2S)-6-[(Allyl{2-[(2-furylmethyl)carbamoyl]benzyl}amino)methyl]-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | C29H30N2O8

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

  • Molecular FormulaC29H30N2O8
  • Average mass534.557 Da
  • Monoisotopic mass534.200195 Da
  • ChemSpider ID35035671

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-6-[(Allyl{2-[(2-furylmethyl)carbamoyl]benzyl}amino)methyl]-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-5-carbonsäure [German] [ACD/IUPAC Name]
(2S)-6-[(Allyl{2-[(2-furylmethyl)carbamoyl]benzyl}amino)methyl]-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid [ACD/IUPAC Name]
(2s)-6-[[[2-(Furan-2-Ylmethylcarbamoyl)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-[[(2-furanylmethyl)amino]carbonyl]phenyl]methyl]-2-propen-1-ylamino]methyl]-2,3-dihydro-, (2S)- [ACD/Index Name]
Acide (2S)-6-[(allyl{2-[(2-furylméthyl)carbamoyl]benzyl}amino)méthyl]-2-(2-carboxyéthyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylique [French] [ACD/IUPAC Name]
9NS

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

Density: 1.3±0.1 g/cm3
Boiling Point: 739.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 400.9±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 141.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.59
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 139 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 408.8±3.0 cm3

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