ChemSpider 2D Image | (2R)-6-({(1R,2S)-2-[(6-Aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | C28H34N2O7

(2R)-6-({(1R,2S)-2-[(6-Aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

  • Molecular FormulaC28H34N2O7
  • Average mass510.579 Da
  • Monoisotopic mass510.236603 Da
  • ChemSpider ID35034165

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R)-6-({(1R,2S)-2-[(6-Aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-5-carbonsäure [German] [ACD/IUPAC Name]
(2R)-6-({(1R,2S)-2-[(6-Aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid [ACD/IUPAC Name]
(2r)-6-[[(1r,2s)-2-(6-Azanylhexanoylamino)-2,3-Dihydro-1h-Inden-1-Yl]methyl]-2-(3-Hydroxy-3-Oxopropyl)-2,3-Dihydro-1,4-Benzodioxine-5-Carboxylic Acid
1,4-Benzodioxin-2-propanoic acid, 6-[[(1R,2S)-2-[(6-amino-1-oxohexyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]-5-carboxy-2,3-dihydro-, (2R)- [ACD/Index Name]
Acide (2R)-6-({(1R,2S)-2-[(6-aminohexanoyl)amino]-2,3-dihydro-1H-indén-1-yl}méthyl)-2-(2-carboxyéthyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylique [French] [ACD/IUPAC Name]
O5U

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

Density: 1.3±0.1 g/cm3
Boiling Point: 777.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.6±3.0 kJ/mol
Flash Point: 423.8±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 135.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.07
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 148 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 68.1±5.0 dyne/cm
Molar Volume: 381.1±5.0 cm3

Click to predict properties on the Chemicalize site


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