ChemSpider 2D Image | (2R,3R)-2-Methyl-3-({(betaR)-beta-methyl-N-[(2E,4E)-4-methyl-2,4-hexadienoyl]-L-phenylalanyl}oxy)butanoic acid | C22H29NO5

(2R,3R)-2-Methyl-3-({(βR)-β-methyl-N-[(2E,4E)-4-methyl-2,4-hexadienoyl]-L-phenylalanyl}oxy)butanoic acid

  • Molecular FormulaC22H29NO5
  • Average mass387.469 Da
  • Monoisotopic mass387.204559 Da
  • ChemSpider ID28511338

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R)-2-Methyl-3-({(βR)-β-methyl-N-[(2E,4E)-4-methyl-2,4-hexadienoyl]-L-phenylalanyl}oxy)butanoic acid [ACD/IUPAC Name]
(2R,3R)-2-Methyl-3-({(βR)-β-methyl-N-[(2E,4E)-4-methyl-2,4-hexadienoyl]-L-phenylalanyl}oxy)butansäure [German] [ACD/IUPAC Name]
Acide (2R,3R)-2-méthyl-3-({(βR)-β-méthyl-N-[(2E,4E)-4-méthyl-2,4-hexadienoyl]-L-phénylalanyl}oxy)butanoïque [French] [ACD/IUPAC Name]
L-Phenylalanine, β-methyl-N-[(2E,4E)-4-methyl-1-oxo-2,4-hexadien-1-yl]-, (1R,2R)-2-carboxy-1-methylpropyl ester, (βR)- [ACD/Index Name]
E'Jomthonic Acid A'
Jomthonic acid A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 600.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 316.9±31.5 °C
Index of Refraction: 1.533
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 7.37
ACD/KOC (pH 5.5): 53.09
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.01
Polar Surface Area: 93 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 346.3±3.0 cm3

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