ChemSpider 2D Image | 5-({(4-Carbamoyl-2,6-dimethyl-D-phenylalanyl)[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino}methyl)-2-[(~13~C,~2~H_3_)methyloxy]benzoic acid | C3113CH32D3N5O5

5-({(4-Carbamoyl-2,6-dimethyl-D-phenylalanyl)[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino}methyl)-2-[(13C,2H3)methyloxy]benzoic acid

  • Molecular FormulaC3113CH32D3N5O5
  • Average mass573.662 Da
  • Monoisotopic mass573.286011 Da
  • ChemSpider ID107444308

  • 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

5-({(4-Carbamoyl-2,6-dimethyl-D-phenylalanyl)[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino}methyl)-2-[(13C,2H3)methyloxy]benzoesäure [German] [ACD/IUPAC Name]
5-({(4-Carbamoyl-2,6-dimethyl-D-phenylalanyl)[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino}methyl)-2-[(13C,2H3)methyloxy]benzoic acid [ACD/IUPAC Name]
Acide 5-({(4-carbamoyl-2,6-diméthyl-D-phénylalanyl)[(1S)-1-(5-phényl-1H-imidazol-2-yl)éthyl]amino}méthyl)-2-[(13C,2H3)méthyloxy]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[[(2R)-2-amino-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-1-oxopropyl][(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-(methyl-13C-d3-oxy)- [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: 1.640
Molar Refractivity: 159.9±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 443.5±3.0 cm3

Click to predict properties on the Chemicalize site


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