ChemSpider 2D Image | methyl N-[{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)carbamoyl]-L-leucyl-L-phenylalaninate | C36H54N4O7

methyl N-[{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)carbamoyl]-L-leucyl-L-phenylalaninate

  • Molecular FormulaC36H54N4O7
  • Average mass654.837 Da
  • Monoisotopic mass654.399231 Da
  • ChemSpider ID23242848

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

L-Phenylalanine, N-[[[(2R,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl](2-methylpropyl)amino]carbonyl]-L-leucyl-, methyl ester [ACD/Index Name]
methyl N-[{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)carbamoyl]-L-leucyl-L-phenylalaninate
Methyl N-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-phenylbutyl](isobutyl)carbamoyl}-L-leucyl-L-phenylalaninate [ACD/IUPAC Name]
Methyl-N-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-phenylbutyl](isobutyl)carbamoyl}-L-leucyl-L-phenylalaninat [German] [ACD/IUPAC Name]
N-{[(2R,3S)-2-Hydroxy-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-4-phénylbutyl](isobutyl)carbamoyl}-L-leucyl-L-phénylalaninate de méthyle [French] [ACD/IUPAC Name]
(S)-2-{(S)-2-[3-((2R,3S)-3-tert-Butoxycarbonylamino-2-hydroxy-4-phenyl-butyl)-3-isobutyl-ureido]-4-methyl-pentanoylamino}-3-phenyl-propionic acid methyl ester
CHEMBL354905
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL354905/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 839.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 127.8±3.0 kJ/mol
Flash Point: 461.3±34.3 °C
Index of Refraction: 1.538
Molar Refractivity: 181.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 7.44
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22313.15
ACD/KOC (pH 5.5): 45111.31
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22308.69
ACD/KOC (pH 7.4): 45102.30
Polar Surface Area: 146 Å2
Polarizability: 72.0±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 580.8±3.0 cm3

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