ChemSpider 2D Image | Methyl (5R)-5-[(1S,2S)-1-({[(2S,3S)-3-butyl-2-azetidinyl]carbonyl}amino)-2-chloropropyl]-1-thio-beta-L-arabinopyranoside | C17H31ClN2O5S

Methyl (5R)-5-[(1S,2S)-1-({[(2S,3S)-3-butyl-2-azetidinyl]carbonyl}amino)-2-chloropropyl]-1-thio-β-L-arabinopyranoside

  • Molecular FormulaC17H31ClN2O5S
  • Average mass410.956 Da
  • Monoisotopic mass410.164215 Da
  • ChemSpider ID23316549

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(5R)-5-[(1S,2S)-1-({[(2S,3S)-3-Butyl-2-azétidinyl]carbonyl}amino)-2-chloropropyl]-1-thio-β-L-arabinopyranoside de méthyle [French] [ACD/IUPAC Name]
L-threo-α-D-galacto-Octopyranoside, methyl 6-[[[(2S,3S)-3-butyl-2-azetidinyl]carbonyl]amino]-7-chloro-6,7,8-trideoxy-1-thio- [ACD/Index Name]
Methyl (5R)-5-[(1S,2S)-1-({[(2S,3S)-3-butyl-2-azetidinyl]carbonyl}amino)-2-chloropropyl]-1-thio-β-L-arabinopyranoside [ACD/IUPAC Name]
methyl 6-({[(2S,3S)-3-butylazetidin-2-yl]carbonyl}amino)-7-chloro-6,7,8-trideoxy-1-thio-L-threo-α-D-galacto-octopyranoside
Methyl-(5R)-5-[(1S,2S)-1-({[(2S,3S)-3-butyl-2-azetidinyl]carbonyl}amino)-2-chlorpropyl]-1-thio-β-L-arabinopyranosid [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL430711/
trans-3-butyl-N-((1S,2S)-2-chloro-1-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)-tetrahydro-2H-pyran-2-yl)propyl)azetidine-2-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 640.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.3±6.0 kJ/mol
Flash Point: 340.9±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 103.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.70
ACD/LogD (pH 5.5): -1.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.13
Polar Surface Area: 136 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 312.3±5.0 cm3

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