Found 1 result

Search term: NXKQCLGJGYHISK-LGVKIFKBSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4-[(2S,3R)-3-[(3S)-3-(4-Fluorophenyl)-3-hydroxypropyl]-1-{3-[(methylsulfonyl)amino]-1-propyn-1-yl}-4-oxo-2-azetidinyl]phenyl beta-D-glucopyranosiduronic acid | C28H31FN2O11S

4-[(2S,3R)-3-[(3S)-3-(4-Fluorophenyl)-3-hydroxypropyl]-1-{3-[(methylsulfonyl)amino]-1-propyn-1-yl}-4-oxo-2-azetidinyl]phenyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC28H31FN2O11S
  • Average mass622.616 Da
  • Monoisotopic mass622.163269 Da
  • ChemSpider ID24711550

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

4-[(2S,3R)-3-[(3S)-3-(4-Fluorophenyl)-3-hydroxypropyl]-1-{3-[(methylsulfonyl)amino]-1-propyn-1-yl}-4-oxo-2-azetidinyl]phenyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
4-[(2S,3R)-3-[(3S)-3-(4-Fluorphenyl)-3-hydroxypropyl]-1-{3-[(methylsulfonyl)amino]-1-propin-1-yl}-4-oxo-2-azetidinyl]phenyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 4-[(2S,3R)-3-[(3S)-3-(4-fluorophényl)-3-hydroxypropyl]-1-{3-[(méthylsulfonyl)amino]-1-propyn-1-yl}-4-oxo-2-azétidinyl]phényle [French] [ACD/IUPAC Name]
Methanesulfonamide, N-[3-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(β-D-glucopyranuronosyloxy)phenyl]-4-oxo-1-azetidinyl]-2-propyn-1-yl]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL504066/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 867.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.0±3.0 kJ/mol
Flash Point: 478.2±37.1 °C
Index of Refraction: 1.680
Molar Refractivity: 147.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -1.26
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): -4.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 212 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 89.0±5.0 dyne/cm
Molar Volume: 389.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement