ChemSpider 2D Image | N-{[4-(2-Butyn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan | C22H22N2O5S

N-{[4-(2-Butyn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan

  • Molecular FormulaC22H22N2O5S
  • Average mass426.486 Da
  • Monoisotopic mass426.124939 Da
  • ChemSpider ID24720685

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

D-Tryptophan, N-[[4-(2-butyn-1-yloxy)phenyl]sulfonyl]-5-methyl- [ACD/Index Name]
N-{[4-(2-Butin-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan [German] [ACD/IUPAC Name]
N-{[4-(2-Butyn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan [ACD/IUPAC Name]
N-{[4-(2-Butyn-1-yloxy)phényl]sulfonyl}-5-méthyl-D-tryptophane [French] [ACD/IUPAC Name]
N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
(2R)-2-[4-(but-2-yn-1-yloxy)benzenesulfonamido]-3-(5-methyl-1H-indol-3-yl)propanoic acid
(2R)-2-{[4-(but-2-yn-1-yloxy)benzene]sulfonamido}-3-(5-methyl-1H-indol-3-yl)propanoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL527018/

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

792 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 698.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.4±3.0 kJ/mol
Flash Point: 376.2±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 113.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 7.07
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 314.3±3.0 cm3

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