ChemSpider 2D Image | N-{[(3R)-5-Chloro-8-hydroxy-3-(~2~H_3_)methyl-1-oxo(3-~2~H)-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine | C20H14D4ClNO6

N-{[(3R)-5-Chloro-8-hydroxy-3-(2H3)methyl-1-oxo(3-2H)-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine

  • Molecular FormulaC20H14D4ClNO6
  • Average mass407.838 Da
  • Monoisotopic mass407.107361 Da
  • ChemSpider ID62882469

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

L-Phenylalanine, N-[[(3R)-5-chloro-3,4-dihydro-8-hydroxy-3-(methyl-d3)-1-oxo-1H-2-benzopyran-7-yl-3-d]carbonyl]- [ACD/Index Name]
N-{[(3R)-5-Chlor-8-hydroxy-3-(2H3)methyl-1-oxo(3-2H)-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanin [German] [ACD/IUPAC Name]
N-{[(3R)-5-Chloro-8-hydroxy-3-(2H3)methyl-1-oxo(3-2H)-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine [ACD/IUPAC Name]
N-{[(3R)-5-Chloro-8-hydroxy-3-(2H3)méthyl-1-oxo(3-2H)-3,4-dihydro-1H-isochromén-7-yl]carbonyl}-L-phénylalanine [French] [ACD/IUPAC Name]
(2S)-2-[[(3R)-5-chloro-3-deuterio-8-hydroxy-1-oxo-3-(trideuteriomethyl)-4H-isochromene-7-carbonyl]amino]-3-phenylpropanoic acid
1448049-50-0 [RN]
Ochratoxin A-D4

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

Density: 1.4±0.1 g/cm3
Boiling Point: 632.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.3±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 7.97
ACD/KOC (pH 5.5): 35.80
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.04
Polar Surface Area: 113 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 283.2±3.0 cm3

Click to predict properties on the Chemicalize site


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