ChemSpider 2D Image | Methyl N-[(2R)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-tyrosyl)amino]-4-(methylsulfinyl)butanoyl]-L-phenylalaninate | C29H39N3O8S

Methyl N-[(2R)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-tyrosyl)amino]-4-(methylsulfinyl)butanoyl]-L-phenylalaninate

  • Molecular FormulaC29H39N3O8S
  • Average mass589.700 Da
  • Monoisotopic mass589.245789 Da
  • ChemSpider ID9149180

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

L-Phenylalanine, N-[(2R)-2-[[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-(methylsulfinyl)-1-oxobutyl]-, methyl ester [ACD/Index Name]
Methyl N-[(2R)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-tyrosyl)amino]-4-(methylsulfinyl)butanoyl]-L-phenylalaninate [ACD/IUPAC Name]
Methyl-N-[(2R)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-tyrosyl)amino]-4-(methylsulfinyl)butanoyl]-L-phenylalaninat [German] [ACD/IUPAC Name]
N-[(2R)-2-[(N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-tyrosyl)amino]-4-(méthylsulfinyl)butanoyl]-L-phénylalaninate de méthyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 894.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.4±3.0 kJ/mol
Flash Point: 494.5±34.3 °C
Index of Refraction: 1.577
Molar Refractivity: 154.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.37
ACD/KOC (pH 5.5): 491.19
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.20
ACD/KOC (pH 7.4): 489.09
Polar Surface Area: 179 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 467.3±3.0 cm3

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