ChemSpider 2D Image | Ethyl N-{(2,4-dimethylphenyl)[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}methionyl)(propyl)amino]acetyl}-beta-alaninate | C28H45N3O6S

Ethyl N-{(2,4-dimethylphenyl)[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}methionyl)(propyl)amino]acetyl}-β-alaninate

  • Molecular FormulaC28H45N3O6S
  • Average mass551.738 Da
  • Monoisotopic mass551.302917 Da
  • ChemSpider ID16519146

More details:

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

Ethyl N-{(2,4-dimethylphenyl)[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}methionyl)(propyl)amino]acetyl}-β-alaninate [ACD/IUPAC Name]
Ethyl-N-{(2,4-dimethylphenyl)[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}methionyl)(propyl)amino]acetyl}-β-alaninat [German] [ACD/IUPAC Name]
N-{2-(2,4-Diméthylphényl)-2-[(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}méthionyl)(propyl)amino]acétyl}-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[2-[[2-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(methylthio)-1-oxobutyl]propylamino]-2-(2,4-dimethylphenyl)acetyl]-, ethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 690.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 371.6±34.3 °C
Index of Refraction: 1.534
Molar Refractivity: 152.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 551.50
ACD/KOC (pH 5.5): 2023.89
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 450.30
ACD/KOC (pH 7.4): 1652.51
Polar Surface Area: 146 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 38.6±7.0 dyne/cm
Molar Volume: 489.4±7.0 cm3

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