PPG   Click here for help

GtoPdb Ligand ID: 1438

Synonyms: phosphonophenylglycine
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 6
Rotatable bonds 11
Topological polar surface area 190.25
Molecular weight 393.13
XLogP -5.13
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES NCCOC=CC(C(=O)O)NCC1=C(CNC(C1=O)C)COP(=O)(O)O
Isomeric SMILES NCCO/C=C/C(C(=O)O)NCC1=C(CNC(C1=O)C)COP(=O)(O)O
InChI InChI=1S/C14H24N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,9,12,16-17H,3,5-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+
InChI Key YUVPJAIAVDYTLF-DUXPYHPUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-4-(2-aminoethoxy)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,6-dihydro-1H-pyridin-4-yl]methylamino]but-3-enoic acid
Synonyms Click here for help
phosphonophenylglycine
Database Links Click here for help
GtoPdb PubChem SID 135650844
PubChem CID 444843
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