ChemSpider 2D Image | N-{(2S)-1-[(2-Chlorobenzyl)amino]-1-oxo-4-phenyl-2-butanyl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide | C31H36ClN3O4

N-{(2S)-1-[(2-Chlorobenzyl)amino]-1-oxo-4-phenyl-2-butanyl}-N2-[3-(2-methylphenyl)propanoyl]-L-threoninamide

  • Molecular FormulaC31H36ClN3O4
  • Average mass550.088 Da
  • Monoisotopic mass549.239441 Da
  • ChemSpider ID26328355
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

Benzenebutanamide, N-[(2-chlorophenyl)methyl]-α-[[(2S,3R)-3-hydroxy-2-[[3-(2-methylphenyl)-1-oxopropyl]amino]-1-oxobutyl]amino]-, (αS)- [ACD/Index Name]
N-{(2S)-1-[(2-Chlorbenzyl)amino]-1-oxo-4-phenyl-2-butanyl}-N2-[3-(2-methylphenyl)propanoyl]-L-threoninamid [German] [ACD/IUPAC Name]
N-{(2S)-1-[(2-Chlorobenzyl)amino]-1-oxo-4-phenyl-2-butanyl}-N2-[3-(2-methylphenyl)propanoyl]-L-threoninamide [ACD/IUPAC Name]
N-{(2S)-1-[(2-Chlorobenzyl)amino]-1-oxo-4-phényl-2-butanyl}-N2-[3-(2-méthylphényl)propanoyl]-L-thréoninamide [French] [ACD/IUPAC Name]
N-{(2s)-1-[(2-Chlorobenzyl)amino]-1-Oxo-4-Phenylbutan-2-Yl}-N2-[3-(2-Methylphenyl)propanoyl]-L-Threoninamide
OEU

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 871.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.6±3.0 kJ/mol
Flash Point: 480.5±34.3 °C
Index of Refraction: 1.590
Molar Refractivity: 153.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1217.10
ACD/KOC (pH 5.5): 5624.41
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1217.10
ACD/KOC (pH 7.4): 5624.39
Polar Surface Area: 108 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 453.4±3.0 cm3

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