ChemSpider 2D Image | (2S)-2-(2-Carboxyethyl)-6-{[{2-[(4-methoxybenzyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | C30H32N2O8

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

  • Molecular FormulaC30H32N2O8
  • Average mass548.584 Da
  • Monoisotopic mass548.215881 Da
  • ChemSpider ID35035950

  • 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-[(4-methoxybenzyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxin-5-carbonsäure [German] [ACD/IUPAC Name]
(2S)-2-(2-Carboxyethyl)-6-{[{2-[(4-methoxybenzyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid [ACD/IUPAC Name]
(2s)-2-(3-Hydroxy-3-Oxopropyl)-6-[[[2-[(4-Methoxyphenyl)methylcarbamoyl]phenyl]methyl-Methyl-Amino]methyl]-2,3-Dihydro-1,4-Benzodioxine-5-Carboxylic Acid
1,4-Benzodioxin-2-propanoic acid, 5-carboxy-2,3-dihydro-6-[[[[2-[[[(4-methoxyphenyl)methyl]amino]carbonyl]phenyl]methyl]methylamino]methyl]-, (2S)- [ACD/Index Name]
Acide (2S)-2-(2-carboxyéthyl)-6-{[{2-[(4-méthoxybenzyl)carbamoyl]benzyl}(méthyl)amino]méthyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylique [French] [ACD/IUPAC Name]
G0T

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

Density: 1.3±0.1 g/cm3
Boiling Point: 761.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.4±3.0 kJ/mol
Flash Point: 414.5±32.9 °C
Index of Refraction: 1.612
Molar Refractivity: 146.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.36
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 421.9±3.0 cm3

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