ChemSpider 2D Image | (2E,4S)-4-[{(2S)-3,3-Dimethyl-1-oxo-1-[(N,beta,beta-trimethyl-L-phenylalanyl)amino]-2-butanyl}(methyl)amino]-2,5-dimethyl-2-hexenoic acid | C27H43N3O4

(2E,4S)-4-[{(2S)-3,3-Dimethyl-1-oxo-1-[(N,β,β-trimethyl-L-phenylalanyl)amino]-2-butanyl}(methyl)amino]-2,5-dimethyl-2-hexenoic acid

  • Molecular FormulaC27H43N3O4
  • Average mass473.648 Da
  • Monoisotopic mass473.325348 Da
  • ChemSpider ID58171741

  • 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

(2E,4S)-4-[{(2S)-3,3-Dimethyl-1-oxo-1-[(N,β,β-trimethyl-L-phenylalanyl)amino]-2-butanyl}(methyl)amino]-2,5-dimethyl-2-hexenoic acid [ACD/IUPAC Name]
(2E,4S)-4-[{(2S)-3,3-Dimethyl-1-oxo-1-[(N,β,β-trimethyl-L-phenylalanyl)amino]-2-butanyl}(methyl)amino]-2,5-dimethyl-2-hexensäure [German] [ACD/IUPAC Name]
2-Hexenoic acid, 4-[[(1S)-2,2-dimethyl-1-[[[(2S)-3-methyl-2-(methylamino)-1-oxo-3-phenylbutyl]amino]carbonyl]propyl]methylamino]-2,5-dimethyl-, (2E,4S)- [ACD/Index Name]
Acide (2E,4S)-4-[{(2S)-3,3-diméthyl-1-oxo-1-[(N,β,β-triméthyl-L-phénylalanyl)amino]-2-butanyl}(méthyl)amino]-2,5-diméthyl-2-hexénoïque [French] [ACD/IUPAC Name]
228266-40-8 [RN]
Taltobulin [USAN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 618.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 327.7±31.5 °C
Index of Refraction: 1.521
Molar Refractivity: 135.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 2.37
ACD/KOC (pH 5.5): 11.03
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 3.88
ACD/KOC (pH 7.4): 18.04
Polar Surface Area: 99 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 445.5±3.0 cm3

Click to predict properties on the Chemicalize site


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