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TNS

Summary
Name:N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID
Synonyms:5-[{4-[(E)-2-(4-NITROPHENYL)VINYL]PHENYL}(METHYL)AMINO]PENTANOIC ACID
Formula:C20 H22 N2 O4
Formal charge:0
Formula weight:354.4 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.045-(methyl{4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl}amino)pentanoic acid
OpenEye OEToolkits1.5.05-[methyl-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]amino]pentanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-][N+](=O)c1ccc(cc1)\C=C\c2ccc(N(C)CCCCC(=O)O)cc2
SMILES_CANONICALCACTVS3.341CN(CCCCC(O)=O)c1ccc(\C=C\c2ccc(cc2)[N+]([O-])=O)cc1
SMILESCACTVS3.341CN(CCCCC(O)=O)c1ccc(C=Cc2ccc(cc2)[N+]([O-])=O)cc1
SMILES_CANONICALOpenEye OEToolkits1.5.0CN(CCCCC(=O)O)c1ccc(cc1)\C=C\c2ccc(cc2)[N+](=O)[O-]
SMILESOpenEye OEToolkits1.5.0CN(CCCCC(=O)O)c1ccc(cc1)C=Cc2ccc(cc2)[N+](=O)[O-]
InChIInChI1.03InChI=1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+
InChIKeyInChI1.03QLLZAVDYYAQESE-AATRIKPKSA-N

223532

数据于2024-08-07公开中

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