ChemSpider 2D Image | 3-[(5S)-5-{[3-(2-Carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid | C20H24N2O9

3-[(5S)-5-{[3-(2-Carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid

  • Molecular FormulaC20H24N2O9
  • Average mass436.413 Da
  • Monoisotopic mass436.148193 Da
  • ChemSpider ID35034775

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Pyrrole-3-propanoic acid, 2-[[(2S)-4-(2-carboxyethyl)-3-(carboxymethyl)-2,5-dihydro-5-oxo-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-5-methyl- [ACD/Index Name]
3-[(5S)-5-{[3-(2-Carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid [ACD/IUPAC Name]
3-[(5S)-5-{[3-(2-Carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(5S)-5-{[3-(2-carboxyéthyl)-4-(carboxyméthyl)-5-méthyl-1H-pyrrol-2-yl]méthyl}-4-(carboxyméthyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoïque [French] [ACD/IUPAC Name]
29P

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

Density: 1.5±0.1 g/cm3
Boiling Point: 827.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.0±3.0 kJ/mol
Flash Point: 454.1±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -1.16
ACD/LogD (pH 5.5): -4.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 194 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 75.4±3.0 dyne/cm
Molar Volume: 295.7±3.0 cm3

Click to predict properties on the Chemicalize site


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