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GtoPdb Ligand ID: 4141

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 165.92
Molecular weight 322.09
XLogP -3.63
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(Cc1c(noc1C(C)(C)C)OCP(=O)(O)O)N
Isomeric SMILES OC(=O)C(Cc1c(noc1C(C)(C)C)OCP(=O)(O)O)N
InChI InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)
InChI Key AGSOOCUNMTYPSE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL265301
GtoPdb PubChem SID 178100963
PubChem CID 4615193
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