ChemSpider 2D Image | (4r,5s)-3-(1-(4,5-Dihydrothiazol-2-Yl)azetidin-3-Ylthio)-5-((2s,3r)-3-Hydroxy-1-Oxobutan-2-Yl)-4-Methyl-4,5- Dihydro-1h-Pyrrole-2-Carboxylic Acid | C16H23N3O4S2

(4r,5s)-3-(1-(4,5-Dihydrothiazol-2-Yl)azetidin-3-Ylthio)-5-((2s,3r)-3-Hydroxy-1-Oxobutan-2-Yl)-4-Methyl-4,5- Dihydro-1h-Pyrrole-2-Carboxylic Acid

  • Molecular FormulaC16H23N3O4S2
  • Average mass385.501 Da
  • Monoisotopic mass385.113007 Da
  • ChemSpider ID25058571

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4r,5s)-3-(1-(4,5-Dihydrothiazol-2-Yl)azetidin-3-Ylthio)-5-((2s,3r)-3-Hydroxy-1-Oxobutan-2-Yl)-4-Methyl-4,5- Dihydro-1h-Pyrrole-2-Carboxylic Acid
(4R,5S)-3-{[1-(4,5-Dihydro-1,3-thiazol-2-yl)-3-azetidinyl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxo-2-butanyl]-4-methyl-4,5-dihydro-1H-pyrrol-2-carbonsäure [German] [ACD/IUPAC Name]
(4R,5S)-3-{[1-(4,5-Dihydro-1,3-thiazol-2-yl)-3-azetidinyl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxo-2-butanyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylic acid, 3-[[1-(4,5-dihydro-2-thiazolyl)-3-azetidinyl]thio]-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4,5-dihydro-4-methyl-, (4R,5S)- [ACD/Index Name]
Acide (4R,5S)-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)-3-azétidinyl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxo-2-butanyl]-4-méthyl-4,5-dihydro-1H-pyrrole-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 605.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.3±6.0 kJ/mol
Flash Point: 320.1±34.3 °C
Index of Refraction: 1.741
Molar Refractivity: 97.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): -3.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 66.2±7.0 dyne/cm
Molar Volume: 241.2±7.0 cm3

Click to predict properties on the Chemicalize site


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