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BYS

Summary
Name:2-BENZO[1,3]DIOXOL-5-YLMETHYL-3-BENZYL-SUCCINIC ACID
Formula:C19 H18 O6
Formal charge:0
Formula weight:342.343 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid
OpenEye OEToolkits1.5.0(2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-(phenylmethyl)butanedioic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(Cc1ccccc1)C(C(=O)O)Cc2ccc3OCOc3c2
SMILES_CANONICALCACTVS3.341OC(=O)[C@@H](Cc1ccccc1)[C@H](Cc2ccc3OCOc3c2)C(O)=O
SMILESCACTVS3.341OC(=O)[CH](Cc1ccccc1)[CH](Cc2ccc3OCOc3c2)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)C[C@@H]([C@H](Cc2ccc3c(c2)OCO3)C(=O)O)C(=O)O
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CC(C(Cc2ccc3c(c2)OCO3)C(=O)O)C(=O)O
InChIInChI1.03InChI=1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1
InChIKeyInChI1.03ASEJDWRSZYAIOT-GJZGRUSLSA-N

223166

PDB entries from 2024-07-31

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