ChemSpider 2D Image | Ethyl (2S)-3-({4-methyl-1-[(3-methylbutyl)amino]-1-oxo-2-pentanyl}carbamoyl)-2-oxiranecarboxylate | C17H30N2O5

Ethyl (2S)-3-({4-methyl-1-[(3-methylbutyl)amino]-1-oxo-2-pentanyl}carbamoyl)-2-oxiranecarboxylate

  • Molecular FormulaC17H30N2O5
  • Average mass342.431 Da
  • Monoisotopic mass342.215485 Da
  • ChemSpider ID68025092

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(2S)-3-({4-Méthyl-1-[(3-méthylbutyl)amino]-1-oxo-2-pentanyl}carbamoyl)-2-oxiranecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Oxiranecarboxylic acid, 3-[[[3-methyl-1-[[(3-methylbutyl)amino]carbonyl]butyl]amino]carbonyl]-, ethyl ester, (2S)- [ACD/Index Name]
Ethyl (2S)-3-({4-methyl-1-[(3-methylbutyl)amino]-1-oxo-2-pentanyl}carbamoyl)-2-oxiranecarboxylate [ACD/IUPAC Name]
Ethyl-(2S)-3-({4-methyl-1-[(3-methylbutyl)amino]-1-oxo-2-pentanyl}carbamoyl)-2-oxirancarboxylat [German] [ACD/IUPAC Name]
aloxistatin [INN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 538.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.2±30.1 °C
Index of Refraction: 1.485
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.85
ACD/KOC (pH 5.5): 152.14
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.85
ACD/KOC (pH 7.4): 152.14
Polar Surface Area: 97 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 310.6±3.0 cm3

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