VPC44116   

GtoPdb Ligand ID: 2930

Synonyms: VPC-44116
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 122.46
Molecular weight 370.2
XLogP 3.42
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCc1cccc(c1)NC(=O)C(CCP(=O)(O)O)N
Isomeric SMILES CCCCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)N
InChI InChI=1S/C18H31N2O4P/c1-2-3-4-5-6-7-9-15-10-8-11-16(14-15)20-18(21)17(19)12-13-25(22,23)24/h8,10-11,14,17H,2-7,9,12-13,19H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m1/s1
InChI Key FMLHSOGKNHADEE-QGZVFWFLSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[(3R)-3-amino-4-[(3-octylphenyl)amino]-4-oxobutyl]phosphonic acid
Synonyms
VPC-44116
Database Links
BindingDB Ligand 50198836
CAS Registry No. 1161429-70-4 (source: Scifinder)
ChEMBL Ligand CHEMBL389033
GtoPdb PubChem SID 135651310
PubChem CID 11545181
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