ChemSpider 2D Image | MIRABEGRON N-CARBAMOYLGLUCURONIDE | C28H32N4O10S

MIRABEGRON N-CARBAMOYLGLUCURONIDE

  • Molecular FormulaC28H32N4O10S
  • Average mass616.640 Da
  • Monoisotopic mass616.183899 Da
  • ChemSpider ID52084095

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1365244-67-2 [RN]
1-O-{[2-(4-{[(2-Amino-1,3-thiazol-4-yl)acetyl]amino}phenyl)ethyl][(2R)-2-hydroxy-2-phenylethyl]carbamoyl}-β-D-glucopyranuronic acid [ACD/IUPAC Name]
1-O-{[2-(4-{[(2-Amino-1,3-thiazol-4-yl)acetyl]amino}phenyl)ethyl][(2R)-2-hydroxy-2-phenylethyl]carbamoyl}-β-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
Acide 1-O-{[2-(4-{[2-(2-amino-1,3-thiazol-4-yl)acétyl]amino}phényl)éthyl][(2R)-2-hydroxy-2-phényléthyl]carbamoyl}-β-D-glucopyranuronique [French] [ACD/IUPAC Name]
MIRABEGRON N-CARBAMOYLGLUCURONIDE
β-D-Glucopyranuronic acid, 1-[[2-[4-[[2-(2-amino-4-thiazolyl)acetyl]amino]phenyl]ethyl][(2R)-2-hydroxy-2-phenylethyl]carbamate] [ACD/Index Name]

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

Q9302UF4GX [DBID]
UNII:Q9302UF4GX [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 979.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.6±3.0 kJ/mol
Flash Point: 546.2±34.3 °C
Index of Refraction: 1.704
Molar Refractivity: 152.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 2.11
ACD/LogD (pH 5.5): -1.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 253 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 96.2±5.0 dyne/cm
Molar Volume: 393.7±5.0 cm3

Click to predict properties on the Chemicalize site


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