W09

N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan

Created: 2014-04-08
Last modified:  2014-11-26

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count1
Bond Count54
Aromatic Bond Count10
2D diagram of W09
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Chemical Component Summary

NameN-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan
Systematic Name (OpenEye OEToolkits)(2S)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecakis(fluoranyl)nonanoylamino]-3-(1H-indol-3-yl)propanoic acid
FormulaC20 H11 F17 N2 O3
Molecular Weight650.286
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(C(=O)O)Cc2c1ccccc1nc2
SMILESCACTVS3.385OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILESCACTVS3.385 OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChIInChI1.03 InChI=1S/C20H11F17N2O3/c21-13(22,12(42)39-10(11(40)41)5-7-6-38-9-4-2-1-3-8(7)9)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h1-4,6,10,38H,5H2,(H,39,42)(H,40,41)/t10-/m0/s1
InChIKeyInChI1.03 HXHWGNOIRHNHBC-JTQLQIEISA-N

Related Resource References

Resource NameReference
PubChem 86278550