ChemSpider 2D Image | (2S)-6-({[2-(Benzylcarbamoyl)benzyl](methyl)amino}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | C29H30N2O7

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

  • Molecular FormulaC29H30N2O7
  • Average mass518.558 Da
  • Monoisotopic mass518.205322 Da
  • ChemSpider ID35035805

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2s)-2-(3-Hydroxy-3-Oxopropyl)-6-[[methyl-[[2-[(Phenylmethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-Dihydro-1,4-Benzodioxine-5-Carboxylic Acid
(2S)-6-({[2-(Benzylcarbamoyl)benzyl](methyl)amino}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-5-carbonsäure [German] [ACD/IUPAC Name]
(2S)-6-({[2-(Benzylcarbamoyl)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-[[(phenylmethyl)amino]carbonyl]phenyl]methyl]amino]methyl]-, (2S)- [ACD/Index Name]
Acide (2S)-6-({[2-(benzylcarbamoyl)benzyl](méthyl)amino}méthyl)-2-(2-carboxyéthyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylique [French] [ACD/IUPAC Name]
D0T

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

Density: 1.3±0.1 g/cm3
Boiling Point: 737.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.0±3.0 kJ/mol
Flash Point: 400.0±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 140.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 397.9±3.0 cm3

Click to predict properties on the Chemicalize site


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