ChemSpider 2D Image | Ethyl (2R)-5-bromo-6-methoxy-2-{[N-(phenylcarbamothioyl)-L-phenylalanyl]amino}-2-indanecarboxylate | C29H30BrN3O4S

Ethyl (2R)-5-bromo-6-methoxy-2-{[N-(phenylcarbamothioyl)-L-phenylalanyl]amino}-2-indanecarboxylate

  • Molecular FormulaC29H30BrN3O4S
  • Average mass596.535 Da
  • Monoisotopic mass595.114014 Da
  • ChemSpider ID30659144

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-5-Bromo-6-méthoxy-2-{[N-(phénylcarbamothioyl)-L-phénylalanyl]amino}-2-indanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Indene-2-carboxylic acid, 5-bromo-2,3-dihydro-6-methoxy-2-[[(2S)-1-oxo-3-phenyl-2-[[(phenylamino)thioxomethyl]amino]propyl]amino]-, ethyl ester, (2R)- [ACD/Index Name]
Ethyl (2R)-5-bromo-6-methoxy-2-{[N-(phenylcarbamothioyl)-L-phenylalanyl]amino}-2-indanecarboxylate [ACD/IUPAC Name]
Ethyl-(2R)-5-brom-6-methoxy-2-{[N-(phenylcarbamothioyl)-L-phenylalanyl]amino}-2-indancarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.666
Molar Refractivity: 154.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26327.07
ACD/KOC (pH 5.5): 50781.90
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26324.27
ACD/KOC (pH 7.4): 50776.50
Polar Surface Area: 121 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 415.6±5.0 cm3

Click to predict properties on the Chemicalize site


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