ChemSpider 2D Image | (3S)-3-({(2S)-2-[3-(2-Chloro-6-methylbenzyl)-5-methyl-2-oxo-1(2H)-pyridinyl]hexanoyl}amino)-3-(2',6'-dimethoxy-4-biphenylyl)propanoic acid | C37H41ClN2O6

(3S)-3-({(2S)-2-[3-(2-Chloro-6-methylbenzyl)-5-methyl-2-oxo-1(2H)-pyridinyl]hexanoyl}amino)-3-(2',6'-dimethoxy-4-biphenylyl)propanoic acid

  • Molecular FormulaC37H41ClN2O6
  • Average mass645.184 Da
  • Monoisotopic mass644.265320 Da
  • ChemSpider ID8321663
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S)-3-({(2S)-2-[3-(2-Chlor-6-methylbenzyl)-5-methyl-2-oxo-1(2H)-pyridinyl]hexanoyl}amino)-3-(2',6'-dimethoxy-4-biphenylyl)propansäure [German] [ACD/IUPAC Name]
(3S)-3-({(2S)-2-[3-(2-Chloro-6-methylbenzyl)-5-methyl-2-oxo-1(2H)-pyridinyl]hexanoyl}amino)-3-(2',6'-dimethoxy-4-biphenylyl)propanoic acid [ACD/IUPAC Name]
[1,1'-Biphenyl]-4-propanoic acid, β-[[(2S)-2-[3-[(2-chloro-6-methylphenyl)methyl]-5-methyl-2-oxo-1(2H)-pyridinyl]-1-oxohexyl]amino]-2',6'-dimethoxy-, (βS)- [ACD/Index Name]
Acide (3S)-3-({(2S)-2-[3-(2-chloro-6-méthylbenzyl)-5-méthyl-2-oxo-1(2H)-pyridinyl]hexanoyl}amino)-3-(2',6'-diméthoxy-4-biphénylyl)propanoïque [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 821.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.2±3.0 kJ/mol
Flash Point: 450.8±34.3 °C
Index of Refraction: 1.591
Molar Refractivity: 178.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 7.13
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 1426.40
ACD/KOC (pH 5.5): 2386.66
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 26.18
ACD/KOC (pH 7.4): 43.80
Polar Surface Area: 105 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 529.6±3.0 cm3

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