BrP-LPA

Ligand id: 6985

Name: BrP-LPA

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 20
Topological polar surface area 113.87
Molecular weight 486.17
XLogP 6.67
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
[(3S)-1-bromo-4-hexadecanoyloxy-3-hydroxybutyl]phosphonic acid
Synonyms
α-bromomethylene phosphonate
Database Links
CAS Registry No. 944313-05-7 (source: Scifinder)
GtoPdb PubChem SID 178103564
PubChem CID 16725999
Search Google for chemical match using the InChIKey HLVKVWDSLLFMSX-OYKVQYDMSA-N
Search Google for chemicals with the same backbone HLVKVWDSLLFMSX
Search UniChem for chemical match using the InChIKey HLVKVWDSLLFMSX-OYKVQYDMSA-N
Search UniChem for chemicals with the same backbone HLVKVWDSLLFMSX
Comments
Reference [1] specifies that this compound is a racemic mixture, outlined in the paper as being comprised of stereoisomers syn- and anti- BrP-LPA (compounds 1a and 1b respectively). The configuration of the bond to the bromine atom determines and stereochemistry of the compound, and we do not specify an individual isomer here therefore this ligand entry represents the mixture.