ChemSpider 2D Image | (1E)-2-{(3R)-1-[(E)-Hydrazonomethyl]-3-piperidinyl}-N-{(2S)-1-methoxy-1-oxo-3-[4-(phenylethynyl)phenyl]-2-propanyl}ethanimidic acid | C26H30N4O3

(1E)-2-{(3R)-1-[(E)-Hydrazonomethyl]-3-piperidinyl}-N-{(2S)-1-methoxy-1-oxo-3-[4-(phenylethynyl)phenyl]-2-propanyl}ethanimidic acid

  • Molecular FormulaC26H30N4O3
  • Average mass446.541 Da
  • Monoisotopic mass446.231781 Da
  • ChemSpider ID34980942

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1E)-2-{(3R)-1-[(E)-Hydrazonomethyl]-3-piperidinyl}-N-{(2S)-1-methoxy-1-oxo-3-[4-(phenylethinyl)phenyl]-2-propanyl}ethanimidsäure [German] [ACD/IUPAC Name]
(1E)-2-{(3R)-1-[(E)-Hydrazonomethyl]-3-piperidinyl}-N-{(2S)-1-methoxy-1-oxo-3-[4-(phenylethynyl)phenyl]-2-propanyl}ethanimidic acid [ACD/IUPAC Name]
Acide (1E)-2-{(3R)-1-[(E)-hydrazonométhyl]-3-pipéridinyl}-N-{(2S)-1-méthoxy-1-oxo-3-[4-(phényléthynyl)phényl]-2-propanyl}éthanimidique [French] [ACD/IUPAC Name]
L-Phenylalanine, N-[2-[(3R)-1-[(E)-hydrazinylidenemethyl]-3-piperidinyl]-1-hydroxyethylidene]-4-(2-phenylethynyl)-, methyl ester, (E)- [ACD/Index Name]
193744-04-6 [RN]
methyl (2S)-2-{2-[(3R)-1-methanehydrazonoylpiperidin-3-yl]acetamido}-3-[4-(2-phenylethynyl)phenyl]propanoate
Ro26-4550
Ro-26-4550

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

Density: 1.2±0.1 g/cm3
Boiling Point: 645.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 344.1±34.3 °C
Index of Refraction: 1.593
Molar Refractivity: 129.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 7.54
ACD/KOC (pH 5.5): 39.43
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 29.92
ACD/KOC (pH 7.4): 156.52
Polar Surface Area: 101 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 382.4±7.0 cm3

Click to predict properties on the Chemicalize site


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