ChemSpider 2D Image | tri166 (bifunctional boronate inhibitor) | C22H34BN5O5S

tri166 (bifunctional boronate inhibitor)

  • Molecular FormulaC22H34BN5O5S
  • Average mass491.412 Da
  • Monoisotopic mass491.237366 Da
  • ChemSpider ID25061172
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

L-Prolinamide, N-(1-oxopropyl)-D-phenylalanyl-N-[(1R)-4-[[(E)-aminoiminomethyl]thio]-1-boronobutyl]- [ACD/Index Name]
N-Propionyl-D-phenylalanyl-N-[(1R)-4-(carbamimidoylsulfanyl)-1-(dihydroxyboryl)butyl]-L-prolinamid [German] [ACD/IUPAC Name]
N-Propionyl-D-phenylalanyl-N-[(1R)-4-(carbamimidoylsulfanyl)-1-(dihydroxyboryl)butyl]-L-prolinamide [ACD/IUPAC Name]
N-Propionyl-D-phénylalanyl-N-[(1R)-4-(carbamimidoylsulfanyl)-1-(dihydroxyboryl)butyl]-L-prolinamide [French] [ACD/IUPAC Name]
tri166 (bifunctional boronate inhibitor)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 129.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 1.47
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.68
Polar Surface Area: 194 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 368.1±7.0 cm3

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