ChemSpider 2D Image | Ethyl N-[(2R)-2-{(3S)-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-[2-(methylsulfanyl)ethyl]-2-oxo-1-piperazinyl}-3-phenylpropanoyl]glycyl-D-alanyl-L-tyrosinate | C37H51N5O9S

Ethyl N-[(2R)-2-{(3S)-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-[2-(methylsulfanyl)ethyl]-2-oxo-1-piperazinyl}-3-phenylpropanoyl]glycyl-D-alanyl-L-tyrosinate

  • Molecular FormulaC37H51N5O9S
  • Average mass741.894 Da
  • Monoisotopic mass741.340759 Da
  • ChemSpider ID8638140

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Ethyl N-[(2R)-2-{(3S)-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-[2-(methylsulfanyl)ethyl]-2-oxo-1-piperazinyl}-3-phenylpropanoyl]glycyl-D-alanyl-L-tyrosinate [ACD/IUPAC Name]
Ethyl-N-[(2R)-2-{(3S)-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-[2-(methylsulfanyl)ethyl]-2-oxo-1-piperazinyl}-3-phenylpropanoyl]glycyl-D-alanyl-L-tyrosinat [German] [ACD/IUPAC Name]
L-Tyrosine, N-[(2R)-2-[(3S)-4-[(1,1-dimethylethoxy)carbonyl]-3-[2-(methylthio)ethyl]-2-oxo-1-piperazinyl]-1-oxo-3-phenylpropyl]glycyl-D-alanyl-, ethyl ester [ACD/Index Name]
N-[(2R)-2-{(3S)-4-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-3-[2-(méthylsulfanyl)éthyl]-2-oxo-1-pipérazinyl}-3-phénylpropanoyl]glycyl-D-alanyl-L-tyrosinate d'éthyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 992.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.7±3.0 kJ/mol
Flash Point: 554.0±34.3 °C
Index of Refraction: 1.568
Molar Refractivity: 196.1±0.3 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.34
ACD/KOC (pH 5.5): 1517.32
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 194.49
ACD/KOC (pH 7.4): 1510.70
Polar Surface Area: 209 Å2
Polarizability: 77.7±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 599.4±3.0 cm3

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