T9J

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Summary

Name:Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide
Formula:C14 H15 Br N2 O3
Formal charge:0
Molecular weight:339.185 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide
OpenEye OEToolkits2.0.7(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-(4-hydroxyphenyl)propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N(C(Cc1ccc(cc1)O)C(=O)NCC#CBr)C(C)=O
InChIInChI1.03InChI=1S/C14H15BrN2O3/c1-10(18)17-13(14(20)16-8-2-7-15)9-11-3-5-12(19)6-4-11/h3-6,13,19H,8-9H2,1H3,(H,16,20)(H,17,18)/t13-/m0/s1
InChIKeyInChI1.03NITJFOXRSHCWBE-ZDUSSCGKSA-N
SMILES_CANONICALCACTVS3.385CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#CBr
SMILESCACTVS3.385CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCC#CBr
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC#CBr
SMILESOpenEye OEToolkits2.0.7CC(=O)NC(Cc1ccc(cc1)O)C(=O)NCC#CBr
170172
PDB entries from 2020-10-21