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GtoPdb Ligand ID: 1415

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 3
Topological polar surface area 130.66
Molecular weight 245.05
XLogP -3.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(c1ccc(cc1)P(=O)(O)O)(N)C
Isomeric SMILES OC(=O)C(c1ccc(cc1)P(=O)(O)O)(N)C
InChI InChI=1S/C9H12NO5P/c1-9(10,8(11)12)6-2-4-7(5-3-6)16(13,14)15/h2-5H,10H2,1H3,(H,11,12)(H2,13,14,15)
InChI Key PAONCRJPUQXPRW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-amino-2-(4-phosphonophenyl)propanoic acid
Database Links Click here for help
CAS Registry No. 169209-65-8 (source: Scifinder)
ChEMBL Ligand CHEMBL86508
GtoPdb PubChem SID 135650629
PubChem CID 3972752
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Tocris
MPPG
Cat. No. 0853