isobutyric acid   Click here for help

GtoPdb Ligand ID: 1060

Synonyms: isobutyrate
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 37.3
Molecular weight 88.05
XLogP 0.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(C(=O)O)C
Isomeric SMILES CC(C(=O)O)C
InChI InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
InChI Key KQNPFQTWMSNSAP-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
2-Methylpropanoic acid
Synonyms Click here for help
isobutyrate
Database Links Click here for help
CAS Registry No. 79-31-2 (source: DrugBank)
ChEBI CHEBI:16135
ChEMBL Ligand CHEMBL108778
DrugBank Ligand DB02531
GtoPdb PubChem SID 135651494
PubChem CID 6590
RCSB PDB Ligand ALQ
Search Google for chemical match using the InChIKey KQNPFQTWMSNSAP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KQNPFQTWMSNSAP
UniChem Compound Search for chemical match using the InChIKey KQNPFQTWMSNSAP-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KQNPFQTWMSNSAP-UHFFFAOYSA-N
Wikipedia Isobutyric_acid