ChemSpider 2D Image | N-(4-{(3R)-6-[(2R,6S)-2,6-Diamino-4-hydroxy-1,2,5,6-tetrahydro-5-pyrimidinyl]-1,1,1-trifluoro-2,2-dihydroxy-3-hexanyl}benzoyl)-L-glutamic acid | C22H30F3N5O8

N-(4-{(3R)-6-[(2R,6S)-2,6-Diamino-4-hydroxy-1,2,5,6-tetrahydro-5-pyrimidinyl]-1,1,1-trifluoro-2,2-dihydroxy-3-hexanyl}benzoyl)-L-glutamic acid

  • Molecular FormulaC22H30F3N5O8
  • Average mass549.497 Da
  • Monoisotopic mass549.204651 Da
  • ChemSpider ID64873371

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

Acide N-(4-{(3R)-6-[(2R,6S)-2,6-diamino-4-hydroxy-1,2,5,6-tétrahydro-5-pyrimidinyl]-1,1,1-trifluoro-2,2-dihydroxy-3-hexanyl}benzoyl)-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[(1R)-4-[(2R,6S)-2,6-diamino-1,2,5,6-tetrahydro-4-hydroxy-5-pyrimidinyl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]benzoyl]- [ACD/Index Name]
N-(4-{(3R)-6-[(2R,6S)-2,6-Diamino-4-hydroxy-1,2,5,6-tetrahydro-5-pyrimidinyl]-1,1,1-trifluor-2,2-dihydroxy-3-hexanyl}benzoyl)-L-glutaminsäure [German] [ACD/IUPAC Name]
N-(4-{(3R)-6-[(2R,6S)-2,6-Diamino-4-hydroxy-1,2,5,6-tetrahydro-5-pyrimidinyl]-1,1,1-trifluoro-2,2-dihydroxy-3-hexanyl}benzoyl)-L-glutamic acid [ACD/IUPAC Name]
10-CF3C(OH)2-DDACTHF

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 119.3±0.5 cm3
#H bond acceptors: 13
#H bond donors: 11
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -1.38
ACD/LogD (pH 5.5): -4.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 241 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 63.3±7.0 dyne/cm
Molar Volume: 334.5±7.0 cm3

Click to predict properties on the Chemicalize site


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