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Search term: SOKKEQHRVRNCKI-YQASGENESA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2S)-1-Hydroxy-3-[(3S)-2-oxo-3-pyrrolidinyl]-2-{[N-({[3-(trifluoromethyl)benzyl]oxy}carbonyl)-L-leucyl]amino}-1-propanesulfonic acid | C22H30F3N3O8S

(2S)-1-Hydroxy-3-[(3S)-2-oxo-3-pyrrolidinyl]-2-{[N-({[3-(trifluoromethyl)benzyl]oxy}carbonyl)-L-leucyl]amino}-1-propanesulfonic acid

  • Molecular FormulaC22H30F3N3O8S
  • Average mass553.549 Da
  • Monoisotopic mass553.170593 Da
  • ChemSpider ID129306969

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2S)-1-Hydroxy-3-[(3S)-2-oxo-3-pyrrolidinyl]-2-{[N-({[3-(trifluormethyl)benzyl]oxy}carbonyl)-L-leucyl]amino}-1-propansulfonsäure [German] [ACD/IUPAC Name]
(2S)-1-Hydroxy-3-[(3S)-2-oxo-3-pyrrolidinyl]-2-{[N-({[3-(trifluoromethyl)benzyl]oxy}carbonyl)-L-leucyl]amino}-1-propanesulfonic acid [ACD/IUPAC Name]
3-Pyrrolidinepropanesulfonic acid, α-hydroxy-β-[[(2S)-4-methyl-1-oxo-2-[[[[3-(trifluoromethyl)phenyl]methoxy]carbonyl]amino]pentyl]amino]-2-oxo-, (βS,3S)- [ACD/Index Name]
Acide (2S)-1-hydroxy-3-[(3S)-2-oxo-3-pyrrolidinyl]-2-{[N-({[3-(trifluorométhyl)benzyl]oxy}carbonyl)-L-leucyl]amino}-1-propanesulfonique [French] [ACD/IUPAC Name]
NK01-63

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: 1.536
Molar Refractivity: 124.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -0.21
ACD/LogD (pH 5.5): -4.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 180 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 397.4±3.0 cm3

Click to predict properties on the Chemicalize site


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