acetyl-L-carnitine   

GtoPdb Ligand ID: 4520

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 66.43
Molecular weight 203.12
XLogP -1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES [O-]C(=O)CC(C[N+](C)(C)C)OC(=O)C
Isomeric SMILES [O-]C(=O)C[C@@H](C[N+](C)(C)C)OC(=O)C
InChI InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1
InChI Key RDHQFKQIGNGIED-QMMMGPOBSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(3S)-3-acetyloxy-4-trimethylazaniumylbutanoate
Database Links
CAS Registry No. 3040-38-8 (source: Scifinder)
ChEBI CHEBI:57589
GtoPdb PubChem SID 178101245
PubChem CID 18230
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Wikipedia Acetyl-L-carnitine