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Search term: KHHSHJXTMTWUPC (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-Methyl-2-propanyl N-{(4-ethylphenyl)[(5-methyl-2-hexanyl)(N-{[(2-methyl-2-propanyl)oxy]carbonyl}cysteinyl)amino]acetyl}phenylalaninate | C38H57N3O6S

2-Methyl-2-propanyl N-{(4-ethylphenyl)[(5-methyl-2-hexanyl)(N-{[(2-methyl-2-propanyl)oxy]carbonyl}cysteinyl)amino]acetyl}phenylalaninate

  • Molecular FormulaC38H57N3O6S
  • Average mass683.941 Da
  • Monoisotopic mass683.396790 Da
  • ChemSpider ID16550450

More details:

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

2-Methyl-2-propanyl N-{(4-ethylphenyl)[(5-methyl-2-hexanyl)(N-{[(2-methyl-2-propanyl)oxy]carbonyl}cysteinyl)amino]acetyl}phenylalaninate [ACD/IUPAC Name]
2-Methyl-2-propanyl-N-{(4-ethylphenyl)[(5-methyl-2-hexanyl)(N-{[(2-methyl-2-propanyl)oxy]carbonyl}cysteinyl)amino]acetyl}phenylalaninat [German] [ACD/IUPAC Name]
N-{2-(4-Éthylphényl)-2-[(5-méthyl-2-hexanyl)(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}cystéinyl)amino]acétyl}phénylalaninate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Phenylalanine, N-[2-[[2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-mercapto-1-oxopropyl](1,4-dimethylpentyl)amino]-2-(4-ethylphenyl)acetyl]-, 1,1-dimethylethyl 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: 754.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.3±3.0 kJ/mol
Flash Point: 409.8±35.7 °C
Index of Refraction: 1.544
Molar Refractivity: 195.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 11.92
ACD/LogD (pH 5.5): 8.10
ACD/BCF (pH 5.5): 839230.13
ACD/KOC (pH 5.5): 594994.88
ACD/LogD (pH 7.4): 7.76
ACD/BCF (pH 7.4): 379066.44
ACD/KOC (pH 7.4): 268749.41
Polar Surface Area: 160 Å2
Polarizability: 77.5±0.5 10-24cm3
Surface Tension: 37.3±7.0 dyne/cm
Molar Volume: 618.9±7.0 cm3

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