ChemSpider 2D Image | 3-Nitro-N-[(1E,3S)-5-phenyl-1-(phenylsulfonyl)-1-penten-3-yl]-L-tyrosinamide | C26H27N3O6S

3-Nitro-N-[(1E,3S)-5-phenyl-1-(phenylsulfonyl)-1-penten-3-yl]-L-tyrosinamide

  • Molecular FormulaC26H27N3O6S
  • Average mass509.574 Da
  • Monoisotopic mass509.162048 Da
  • ChemSpider ID21169279

  • 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

3-Nitro-N-[(1E,3S)-5-phenyl-1-(phenylsulfonyl)-1-penten-3-yl]-L-tyrosinamid [German] [ACD/IUPAC Name]
3-Nitro-N-[(1E,3S)-5-phenyl-1-(phenylsulfonyl)-1-penten-3-yl]-L-tyrosinamide [ACD/IUPAC Name]
3-Nitro-N-[(1E,3S)-5-phényl-1-(phénylsulfonyl)-1-pentén-3-yl]-L-tyrosinamide [French] [ACD/IUPAC Name]
Benzenepropanamide, α-amino-4-hydroxy-3-nitro-N-[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)-2-propen-1-yl]-, (αS)- [ACD/Index Name]
(S)-2-Amino-3-(4-hydroxy-3-nitrophenyl)-N-((S,E)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl)propanamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1242746/

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

nchembio.70-comp17 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 816.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.7±3.0 kJ/mol
Flash Point: 447.4±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 136.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 17.82
ACD/KOC (pH 5.5): 153.40
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 37.88
ACD/KOC (pH 7.4): 326.00
Polar Surface Area: 164 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 382.4±3.0 cm3

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