ChemSpider 2D Image | 3-Ethyl-N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,3-dimethyl-L-valinamide | C29H47N3O4

3-Ethyl-N,β,β-trimethyl-L-phenylalanyl-N-[(3S,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,3-dimethyl-L-valinamide

  • Molecular FormulaC29H47N3O4
  • Average mass501.701 Da
  • Monoisotopic mass501.356659 Da
  • ChemSpider ID8303834

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-Ethyl-N,β,β-trimethyl-L-phenylalanyl-N-[(3S,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,3-dimethyl-L-valinamid [German] [ACD/IUPAC Name]
3-Ethyl-N,β,β-trimethyl-L-phenylalanyl-N-[(3S,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,3-dimethyl-L-valinamide [ACD/IUPAC Name]
3-Éthyl-N,β,β-triméthyl-L-phénylalanyl-N-[(3S,4E)-5-carboxy-2-méthyl-4-hexén-3-yl]-N,3-diméthyl-L-valinamide [French] [ACD/IUPAC Name]
3-ethyl-N,β,β-trimethyl-L-phenylalanyl-N-[(3S,4E)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide
L-Valinamide, 3-ethyl-N,β,β-trimethyl-L-phenylalanyl-N-[(1S,2E)-3-carboxy-1-(1-methylethyl)-2-buten-1-yl]-N,3-dimethyl- [ACD/Index Name]
(E)-(S)-4-({(S)-2-[(S)-3-(3-Ethyl-phenyl)-3-methyl-2-methylamino-butyrylamino]-3,3-dimethyl-butyryl}-methyl-amino)-2,5-dimethyl-hex-2-enoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL366258/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 674.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 361.5±31.5 °C
Index of Refraction: 1.519
Molar Refractivity: 145.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 11.85
ACD/KOC (pH 5.5): 42.07
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 7.70
ACD/KOC (pH 7.4): 27.31
Polar Surface Area: 99 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 478.3±3.0 cm3

Click to predict properties on the Chemicalize site


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