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02X

Summary
Name:(2S)-2-(propan-2-yl)butanedioic acid
Formula:C7 H12 O4
Formal charge:0
Formula weight:160.168 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-2-(propan-2-yl)butanedioic acid
OpenEye OEToolkits1.7.2(2S)-2-propan-2-ylbutanedioic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(CC(=O)O)C(C)C
InChIInChI1.03InChI=1S/C7H12O4/c1-4(2)5(7(10)11)3-6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeyInChI1.03RKAFKUROUOLPOL-YFKPBYRVSA-N
SMILES_CANONICALCACTVS3.370CC(C)[C@H](CC(O)=O)C(O)=O
SMILESCACTVS3.370CC(C)[CH](CC(O)=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.2CC(C)[C@H](CC(=O)O)C(=O)O
SMILESOpenEye OEToolkits1.7.2CC(C)C(CC(=O)O)C(=O)O

217705

PDB entries from 2024-03-27

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