ChemSpider 2D Image | N,beta,beta-Trimethyl-L-phenylalanyl-N-[(3R,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,N~2~-dimethyl-3-(methylsulfonyl)-L-valinamide | C28H45N3O6S

N,β,β-Trimethyl-L-phenylalanyl-N-[(3R,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,N2-dimethyl-3-(methylsulfonyl)-L-valinamide

  • Molecular FormulaC28H45N3O6S
  • Average mass551.738 Da
  • Monoisotopic mass551.302917 Da
  • ChemSpider ID8206068

  • 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

L-Valinamide, N,β,β-trimethyl-L-phenylalanyl-N-[(1R,2E)-3-carboxy-1-(1-methylethyl)-2-buten-1-yl]-N,N2-dimethyl-3-(methylsulfonyl)- [ACD/Index Name]
N,β,β-Trimethyl-L-phenylalanyl-N-[(3R,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,N2-dimethyl-3-(methylsulfonyl)-L-valinamid [German] [ACD/IUPAC Name]
N,β,β-Trimethyl-L-phenylalanyl-N-[(3R,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,N2-dimethyl-3-(methylsulfonyl)-L-valinamide [ACD/IUPAC Name]
N,β,β-Triméthyl-L-phénylalanyl-N-[(3R,4E)-5-carboxy-2-méthyl-4-hexén-3-yl]-N,N2-diméthyl-3-(méthylsulfonyl)-L-valinamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 741.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.4±3.0 kJ/mol
Flash Point: 402.1±32.9 °C
Index of Refraction: 1.537
Molar Refractivity: 150.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.61
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.72
Polar Surface Area: 132 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 481.4±3.0 cm3

Click to predict properties on the Chemicalize site


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