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GtoPdb Ligand ID: 4140

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 113.77
Molecular weight 228.11
XLogP -0.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES [NH3+]C(C(=O)[O-])Cc1c(o[nH]c1=O)C(C)(C)C
Isomeric SMILES [NH3+]C(C(=O)[O-])Cc1c(o[nH]c1=O)C(C)(C)C
InChI InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)
InChI Key PIXJURSCCVBKRF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-azaniumyl-3-(5-tert-butyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)propanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL113180
GtoPdb PubChem SID 178100962
PubChem CID 2252
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Tocris
ATPA
Cat. No. 1107