ChemSpider 2D Image | 1-Benzyl 7-methyl (2Z,6S)-6-{[(benzyloxy)carbonyl]amino}-2-(tritylamino)-2-heptenedioate | C42H40N2O6

1-Benzyl 7-methyl (2Z,6S)-6-{[(benzyloxy)carbonyl]amino}-2-(tritylamino)-2-heptenedioate

  • Molecular FormulaC42H40N2O6
  • Average mass668.777 Da
  • Monoisotopic mass668.288635 Da
  • ChemSpider ID9494810

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2Z,6S)-6-{[(Benzyloxy)carbonyl]amino}-2-(tritylamino)-2-heptènedioate de 1-benzyle et de 7-méthyle [French] [ACD/IUPAC Name]
1-Benzyl 7-methyl (2Z,6S)-6-{[(benzyloxy)carbonyl]amino}-2-(tritylamino)-2-heptenedioate [ACD/IUPAC Name]
1-Benzyl-7-methyl-(2Z,6S)-6-{[(benzyloxy)carbonyl]amino}-2-(tritylamino)-2-heptendioat [German] [ACD/IUPAC Name]
2-Heptenedioic acid, 6-[[(phenylmethoxy)carbonyl]amino]-2-[(triphenylmethyl)amino]-, 7-methyl 1-(phenylmethyl) ester, (2Z,6S)- [ACD/Index 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: 827.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.2±3.0 kJ/mol
Flash Point: 454.2±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 191.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 9.40
ACD/LogD (pH 5.5): 8.22
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 701067.56
ACD/LogD (pH 7.4): 8.22
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 700886.69
Polar Surface Area: 103 Å2
Polarizability: 76.1±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 557.6±3.0 cm3

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