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JSZ

Summary
Name:ethyl 4-({(2S)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)-3-methyl-1-benzofuran-2-carboxylate
Formula:C18 H25 N O5
Formal charge:0
Formula weight:335.395 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01ethyl 4-{[(2S)-2-hydroxy-3-(propan-2-ylamino)propyl]oxy}-3-methyl-1-benzofuran-2-carboxylate
OpenEye OEToolkits1.7.0ethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OCC)c2oc1cccc(OCC(O)CNC(C)C)c1c2C
SMILES_CANONICALCACTVS3.370CCOC(=O)c1oc2cccc(OC[C@@H](O)CNC(C)C)c2c1C
SMILESCACTVS3.370CCOC(=O)c1oc2cccc(OC[CH](O)CNC(C)C)c2c1C
SMILES_CANONICALOpenEye OEToolkits1.7.0CCOC(=O)c1c(c2c(o1)cccc2OC[C@H](CNC(C)C)O)C
SMILESOpenEye OEToolkits1.7.0CCOC(=O)c1c(c2c(o1)cccc2OCC(CNC(C)C)O)C
InChIInChI1.03InChI=1S/C18H25NO5/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)24-17)23-10-13(20)9-19-11(2)3/h6-8,11,13,19-20H,5,9-10H2,1-4H3/t13-/m0/s1
InChIKeyInChI1.03QVJVMNUTCGTBCH-ZDUSSCGKSA-N

218500

PDB entries from 2024-04-17

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