JZI

(2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid

Created:2009-09-28
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count1
Bond Count47
Aromatic Bond Count17
2D diagram of JZI

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Chemical Component Summary

Name(2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid
Systematic Name (OpenEye OEToolkits)(E,2R)-2-(naphthalen-2-ylcarbonylamino)-5-phenyl-pent-4-enoic acid
FormulaC22 H19 N O3
Molecular Weight345.391
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02O=C(O)C(NC(=O)c2ccc1c(cccc1)c2)C\C=C\c3ccccc3
SMILESCACTVS3.352OC(=O)[CH](CC=Cc1ccccc1)NC(=O)c2ccc3ccccc3c2
SMILESOpenEye OEToolkits1.7.0c1ccc(cc1)C=CCC(C(=O)O)NC(=O)c2ccc3ccccc3c2
Canonical SMILESCACTVS3.352 OC(=O)[C@@H](C/C=C/c1ccccc1)NC(=O)c2ccc3ccccc3c2
Canonical SMILESOpenEye OEToolkits1.7.0 c1ccc(cc1)/C=C/C[C@H](C(=O)O)NC(=O)c2ccc3ccccc3c2
InChIInChI1.03 InChI=1S/C22H19NO3/c24-21(19-14-13-17-10-4-5-11-18(17)15-19)23-20(22(25)26)12-6-9-16-7-2-1-3-8-16/h1-11,13-15,20H,12H2,(H,23,24)(H,25,26)/b9-6+/t20-/m1/s1
InChIKeyInChI1.03 OOTIJYFZZMIZHN-AQDCRGGLSA-N

Related Resource References

Resource NameReference
PubChem 45100499
ChEMBL CHEMBL1090714