ChemSpider 2D Image | 5-{[{[(1S)-2-(Butylamino)-2-oxo-1-phenylethyl]carbamoyl}(methyl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid | C23H27N3O6

5-{[{[(1S)-2-(Butylamino)-2-oxo-1-phenylethyl]carbamoyl}(methyl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid

  • Molecular FormulaC23H27N3O6
  • Average mass441.477 Da
  • Monoisotopic mass441.189972 Da
  • ChemSpider ID35035626

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,3-Benzodioxole-4-carboxylic acid, 5-[[[[[(1S)-2-(butylamino)-2-oxo-1-phenylethyl]amino]carbonyl]methylamino]methyl]- [ACD/Index Name]
5-[[[(1s)-2-(Butylamino)-2-Oxidanylidene-1-Phenyl-Ethyl]carbamoyl-Methyl-Amino]methyl]-1,3-Benzodioxole-4-Carboxylic Acid
5-{[{[(1S)-2-(Butylamino)-2-oxo-1-phenylethyl]carbamoyl}(methyl)amino]methyl}-1,3-benzodioxol-4-carbonsäure [German] [ACD/IUPAC Name]
5-{[{[(1S)-2-(Butylamino)-2-oxo-1-phenylethyl]carbamoyl}(methyl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid [ACD/IUPAC Name]
Acide 5-{[{[(1S)-2-(butylamino)-2-oxo-1-phényléthyl]carbamoyl}(méthyl)amino]méthyl}-1,3-benzodioxole-4-carboxylique [French] [ACD/IUPAC Name]
7NV

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

Density: 1.3±0.1 g/cm3
Boiling Point: 744.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.9±3.0 kJ/mol
Flash Point: 404.0±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.48
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 342.1±3.0 cm3

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