LSP4-2022   Click here for help

GtoPdb Ligand ID: 6706

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 177.19
Molecular weight 347.08
XLogP -3.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)COc1ccc(cc1)C(P(=O)(CCC(C(=O)O)N)O)O
Isomeric SMILES OC(=O)COc1ccc(cc1)C(P(=O)(CC[C@@H](C(=O)O)N)O)O
InChI InChI=1S/C13H18NO8P/c14-10(12(17)18)5-6-23(20,21)13(19)8-1-3-9(4-2-8)22-7-11(15)16/h1-4,10,13,19H,5-7,14H2,(H,15,16)(H,17,18)(H,20,21)/t10-,13?/m0/s1
InChI Key BGOFVWMHMQISHB-NKUHCKNESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-amino-4-({[4-(carboxymethoxy)phenyl](hydroxy)methyl}(hydroxy)phosphoryl)butanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL3114673
GtoPdb PubChem SID 178103317
PubChem CID 71041983
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