ChemSpider 2D Image | Yersiniabactin | C21H27N3O4S3

Yersiniabactin

  • Molecular FormulaC21H27N3O4S3
  • Average mass481.652 Da
  • Monoisotopic mass481.116364 Da
  • ChemSpider ID34947481

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4S)-2-[(1S)-1-Hydroxy-1-{(2S,4S)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methyl-2-propanyl]-4-methyl-4,5-dihydro-1,3-thiazol-4-carbonsäure [German] [ACD/IUPAC Name]
(4S)-2-[(1S)-1-Hydroxy-1-{(2S,4S)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methyl-2-propanyl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-[(2S)-2-[(2S,4S)-2-[(4R)-4,5-dihydro-2-(2-hydroxyphenyl)-4-thiazolyl]-4-thiazolidinyl]-2-hydroxy-1,1-dimethylethyl]-4,5-dihydro-4-methyl-, (4S)- [ACD/Index Name]
Acide (4S)-2-[(1S)-1-hydroxy-1-{(2S,4S)-2-[(4R)-2-(2-hydroxyphényl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-méthyl-2-propanyl]-4-méthyl-4,5-dihydro-1,3-thiazole-4-carboxylique [French] [ACD/IUPAC Name]
Yersiniabactin [Wiki]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 718.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 388.2±35.7 °C
Index of Refraction: 1.741
Molar Refractivity: 125.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 190 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 65.0±7.0 dyne/cm
Molar Volume: 311.2±7.0 cm3

Click to predict properties on the Chemicalize site


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