L-leucinol   Click here for help

GtoPdb Ligand ID: 4751

PDB Ligand
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 46.25
Molecular weight 117.12
XLogP 0.62
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES OCC(CC(C)C)N
Isomeric SMILES OC[C@H](CC(C)C)N
InChI InChI=1S/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t6-/m0/s1
InChI Key VPSSPAXIFBTOHY-LURJTMIESA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-amino-4-methylpentan-1-ol
Database Links Click here for help
GtoPdb PubChem SID 178101461
PubChem CID 111307
RCSB PDB Ligand DCL
Search Google for chemical match using the InChIKey VPSSPAXIFBTOHY-LURJTMIESA-N
Search Google for chemicals with the same backbone VPSSPAXIFBTOHY
UniChem Compound Search for chemical match using the InChIKey VPSSPAXIFBTOHY-LURJTMIESA-N
UniChem Connectivity Search for chemical match using the InChIKey VPSSPAXIFBTOHY-LURJTMIESA-N

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MedChemExpress
L-Leucinol (links to external site)
Cat. No. HY-W015876