ChemSpider 2D Image | U100313 | C33H38N2O6

U100313

  • Molecular FormulaC33H38N2O6
  • Average mass558.665 Da
  • Monoisotopic mass558.273010 Da
  • ChemSpider ID25058336
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

[3-({3-[(S)-2-Cyclopropén-1-yl{4-hydroxy-2-oxo-6-[(2R)-1-phényl-2-butanyl]-2H-pyran-3-yl}méthyl]phényl}amino)-3-oxopropyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [3-({3-[(S)-2-cyclopropen-1-yl{4-hydroxy-2-oxo-6-[(2R)-1-phenyl-2-butanyl]-2H-pyran-3-yl}methyl]phenyl}amino)-3-oxopropyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[3-({3-[(S)-2-cyclopropen-1-yl{4-hydroxy-2-oxo-6-[(2R)-1-phenyl-2-butanyl]-2H-pyran-3-yl}methyl]phenyl}amino)-3-oxopropyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[3-[[3-[(S)-2-cyclopropen-1-yl[4-hydroxy-2-oxo-6-[(1R)-1-(phenylmethyl)propyl]-2H-pyran-3-yl]methyl]phenyl]amino]-3-oxopropyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
U100313
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:46238
tert-butyl [3-({3-[(S)-{6-[(1R)-1-benzylpropyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}(cycloprop-2-en-1-yl)methyl]phenyl}amino)-3-oxopropyl]carbamate
tert-butyl [3-({3-[(S)-cycloprop-2-en-1-yl{4-hydroxy-2-oxo-6-[(2R)-1-phenylbutan-2-yl]-2H-pyran-3-yl}methyl]phenyl}amino)-3-oxopropyl]carbamate
  • Miscellaneous
    • Chemical Class:

      A pyranone that is 4-hydroxy-3-methyl-2<element>H</element>-pyran-2-one in which two of the hydrogens of the methyl group are replaced by a cycloprop-2-en-1-yl group and a 3-{[<element>N</element>-(<i tal>tert</ital>-butoxycarbonyl)-<locant>beta</locant>-alanyl]amino}phenyl group (<stereo>S</stereo>-configuration) and in which the hydrogen at position 6 is replaced by a 1-phenylbutan-2-yl group (<s tereo>R</stereo>-configuration). ChEBI CHEBI:46238
      A pyranone that is 4-hydroxy-3-methyl-2H-pyran-2-one in which two of the hydrogens of the methyl group are replaced by a cycloprop-2-en-1-yl group and a 3-{[N-(tert-butoxycarbonyl)-beta-alanyl]amino}p henyl group (S-configuration) and in which the hydrogen at position 6 is replaced by a 1-phenylbutan-2-yl group (R-configuration). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:46238

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

Density: 1.3±0.1 g/cm3
Boiling Point: 758.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 412.6±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 156.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1404.00
ACD/KOC (pH 5.5): 4466.20
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 26.87
ACD/KOC (pH 7.4): 85.48
Polar Surface Area: 114 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 443.5±3.0 cm3

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