AFD(R)   Click here for help

GtoPdb Ligand ID: 2937

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 111.82
Molecular weight 373.2
XLogP 3.15
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCOc1ccc(cc1)CCC(COP(=O)(O)O)(N)C
Isomeric SMILES CCCCCCCOc1ccc(cc1)CC[C@](COP(=O)(O)O)(N)C
InChI InChI=1S/C18H32NO5P/c1-3-4-5-6-7-14-23-17-10-8-16(9-11-17)12-13-18(2,19)15-24-25(20,21)22/h8-11H,3-7,12-15,19H2,1-2H3,(H2,20,21,22)/t18-/m1/s1
InChI Key NMRLBSIYIBOLLJ-GOSISDBHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate
Database Links Click here for help
Specialist databases
GPCRdb Ligand AFD(R)
Other databases
ChEMBL Ligand CHEMBL382739
GtoPdb PubChem SID 135649899
PubChem CID 10904818
Search Google for chemical match using the InChIKey NMRLBSIYIBOLLJ-GOSISDBHSA-N
Search Google for chemicals with the same backbone NMRLBSIYIBOLLJ
UniChem Compound Search for chemical match using the InChIKey NMRLBSIYIBOLLJ-GOSISDBHSA-N
UniChem Connectivity Search for chemical match using the InChIKey NMRLBSIYIBOLLJ-GOSISDBHSA-N