ChemSpider 2D Image | (2S)-6-({(1R,2S)-2-[(5-Aminopentanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | C27H32N2O7

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

  • Molecular FormulaC27H32N2O7
  • Average mass496.552 Da
  • Monoisotopic mass496.220947 Da
  • ChemSpider ID35033896
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S)-6-({(1R,2S)-2-[(5-Aminopentanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-5-carbonsäure [German] [ACD/IUPAC Name]
(2S)-6-({(1R,2S)-2-[(5-Aminopentanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid [ACD/IUPAC Name]
(2s)-6-[[(1r,2s)-2-(5-Azanylpentanoylamino)-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-[(5-amino-1-oxopentyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]-5-carboxy-2,3-dihydro-, (2S)- [ACD/Index Name]
Acide (2S)-6-({(1R,2S)-2-[(5-aminopentanoyl)amino]-2,3-dihydro-1H-indén-1-yl}méthyl)-2-(2-carboxyéthyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylique [French] [ACD/IUPAC Name]
IY7

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 772.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.0±3.0 kJ/mol
Flash Point: 421.2±32.9 °C
Index of Refraction: 1.636
Molar Refractivity: 130.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.22
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 148 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 365.0±5.0 cm3

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