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Search term: LGCFVMZACNBZBJ-VERUCKTNSA-N (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2S)-2-[(N-{[(4,4-Dimethylcyclohexyl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxo-3-pyrrolidinyl]-1-propanesulfonic acid | C22H39N3O8S

(2S)-2-[(N-{[(4,4-Dimethylcyclohexyl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxo-3-pyrrolidinyl]-1-propanesulfonic acid

  • Molecular FormulaC22H39N3O8S
  • Average mass505.625 Da
  • Monoisotopic mass505.245789 Da
  • ChemSpider ID129239630

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2S)-2-[(N-{[(4,4-Dimethylcyclohexyl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxo-3-pyrrolidinyl]-1-propanesulfonic acid [ACD/IUPAC Name]
(2S)-2-[(N-{[(4,4-Dimethylcyclohexyl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxo-3-pyrrolidinyl]-1-propansulfonsäure [German] [ACD/IUPAC Name]
3-Pyrrolidinepropanesulfonic acid, β-[[(2S)-2-[[[(4,4-dimethylcyclohexyl)oxy]carbonyl]amino]-4-methyl-1-oxopentyl]amino]-α-hydroxy-2-oxo-, (βS,3S)- [ACD/Index Name]
Acide (2S)-2-[(N-{[(4,4-diméthylcyclohexyl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxo-3-pyrrolidinyl]-1-propanesulfonique [French] [ACD/IUPAC 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: 1.553
Molar Refractivity: 124.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 0.47
ACD/LogD (pH 5.5): -3.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 180 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 389.3±5.0 cm3

Click to predict properties on the Chemicalize site


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