ChemSpider 2D Image | Benzyl O-benzyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-seryl-(E)-N~5~-(amino{[(4-methylphenyl)sulfonyl]amino}methylene)-L-ornithyl-beta-alaninate | C38H50N6O9S

Benzyl O-benzyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-seryl-(E)-N5-(amino{[(4-methylphenyl)sulfonyl]amino}methylene)-L-ornithyl-β-alaninate

  • Molecular FormulaC38H50N6O9S
  • Average mass766.903 Da
  • Monoisotopic mass766.335999 Da
  • ChemSpider ID8708586

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Benzyl O-benzyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-seryl-(E)-N5-(amino{[(4-methylphenyl)sulfonyl]amino}methylene)-L-ornithyl-β-alaninate [ACD/IUPAC Name]
Benzyl-O-benzyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-seryl-(E)-N5-(amino{[(4-methylphenyl)sulfonyl]amino}methylen)-L-ornithyl-β-alaninat [German] [ACD/IUPAC Name]
O-Benzyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-séryl-(E)-N5-(amino{[(4-méthylphényl)sulfonyl]amino}méthylène)-L-ornithyl-β-alaninate de benzyle [French] [ACD/IUPAC Name]
β-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-L-seryl-(E)-N5-[amino[[(4-methylphenyl)sulfonyl]amino]methylene]-L-ornithyl-, phenylmethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 204.3±0.5 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 4
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1815.79
ACD/KOC (pH 5.5): 7483.63
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1815.46
ACD/KOC (pH 7.4): 7482.29
Polar Surface Area: 225 Å2
Polarizability: 81.0±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 608.0±7.0 cm3

Click to predict properties on the Chemicalize site


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