ChemSpider 2D Image | (2Z,3S)-2-({(1R)-1-[5-Acetyl-2-(hydroxymethyl)-4-oxo-1(4H)-pyridinyl]-2-methylpropyl}imino)-3-hydroxy-4-phenylbutanoic acid | C22H26N2O6

(2Z,3S)-2-({(1R)-1-[5-Acetyl-2-(hydroxymethyl)-4-oxo-1(4H)-pyridinyl]-2-methylpropyl}imino)-3-hydroxy-4-phenylbutanoic acid

  • Molecular FormulaC22H26N2O6
  • Average mass414.452 Da
  • Monoisotopic mass414.179077 Da
  • ChemSpider ID78437804

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2Z,3S)-2-({(1R)-1-[5-Acetyl-2-(hydroxymethyl)-4-oxo-1(4H)-pyridinyl]-2-methylpropyl}imino)-3-hydroxy-4-phenylbutanoic acid [ACD/IUPAC Name]
(2Z,3S)-2-({(1R)-1-[5-Acetyl-2-(hydroxymethyl)-4-oxo-1(4H)-pyridinyl]-2-methylpropyl}imino)-3-hydroxy-4-phenylbutansäure [German] [ACD/IUPAC Name]
Acide (2Z,3S)-2-({(1R)-1-[5-acétyl-2-(hydroxyméthyl)-4-oxo-1(4H)-pyridinyl]-2-méthylpropyl}imino)-3-hydroxy-4-phénylbutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, α-[[(1R)-1-[5-acetyl-2-(hydroxymethyl)-4-oxo-1(4H)-pyridinyl]-2-methylpropyl]imino]-β-hydroxy-, (αZ,βS)- [ACD/Index Name]
Erinacerin P

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

Density: 1.3±0.1 g/cm3
Boiling Point: 647.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 345.3±34.3 °C
Index of Refraction: 1.592
Molar Refractivity: 110.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): -1.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 326.1±7.0 cm3

Click to predict properties on the Chemicalize site


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