ChemSpider 2D Image | syringolin A | C24H39N5O6

syringolin A

  • Molecular FormulaC24H39N5O6
  • Average mass493.596 Da
  • Monoisotopic mass493.290039 Da
  • ChemSpider ID25058932

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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L-Valine, N-[[[(1S)-2-methyl-1-[[[(3E,5S,8S,9E)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]amino]carbonyl]propyl]amino]carbonyl]- [ACD/Index Name]
N-{[(2S)-1-{[(3E,5S,8S,9E)-5-Isopropyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]amino}-3-methyl-1-oxo-2-butanyl]carbamoyl}-L-valin [German] [ACD/IUPAC Name]
N-{[(2S)-1-{[(3E,5S,8S,9E)-5-Isopropyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]amino}-3-methyl-1-oxo-2-butanyl]carbamoyl}-L-valine [ACD/IUPAC Name]
N-{[(2S)-1-{[(3E,5S,8S,9E)-5-Isopropyl-2,7-dioxo-1,6-diazacyclododéca-3,9-dién-8-yl]amino}-3-méthyl-1-oxo-2-butanyl]carbamoyl}-L-valine [French] [ACD/IUPAC Name]
syringolin A
(2S)-2-({[(2S)-1-{[(3E,5S,8S,9E)-5-isopropyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamoyl}amino)-3-methylbutanoic acid
  • Miscellaneous

    • Chemical Class:

      A syrbactin that has a (3<stereo>E</stereo>,9<stereo>E</stereo>)-2,7-dioxo-1,6-diazacyclododeca-3,9-diene skeleton that is substituted by an isopropyl group at position 5 and by a [(2<stereo>S</stereo >)-2-({[(1<stereo>S</stereo>)-1-carboxy-2-methylpropyl]carbamoyl}amino)-3-methylbutanoyl]nitrilo group at the 8-<ital>pro</ital>-<stereo>S</stereo> position. It is produced by the pathogenic bacterium <ital>Pseudomonas syringae</ital> pv. <ital>syringae</ital>. ChEBI CHEBI:80033
      A syrbactin that has a (3E,9E)-2,7-dioxo-1,6-diazacyclododeca-3,9-diene skeleton that is substituted by an isopropyl group at position 5 and by a [(2S)-2-({[(1S)-1-carboxy-2-methylpropyl]carbamoyl}ami no)-3-methylbutanoyl]nitrilo group at the 8-pro-S position. It is produced by the pathogenic bacterium Pseudomonas syringae pv. syringae. ChEBI CHEBI:80033

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

Density: 1.2±0.1 g/cm3
Boiling Point: 861.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.8±6.0 kJ/mol
Flash Point: 474.6±34.3 °C
Index of Refraction: 1.547
Molar Refractivity: 131.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.17
ACD/LogD (pH 5.5): -1.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 413.5±5.0 cm3

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