1-methyltryptophan   

GtoPdb Ligand ID: 4694

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 68.25
Molecular weight 218.11
XLogP -0.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C(Cc1cn(c2c1cccc2)C)N
Isomeric SMILES OC(=O)C(Cc1cn(c2c1cccc2)C)N
InChI InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)
InChI Key ZADWXFSZEAPBJS-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-amino-3-(1-methyl-1H-indol-3-yl)propanoic acid
Database Links
ChEMBL Ligand CHEMBL513172
GtoPdb PubChem SID 178101407
PubChem CID 98112
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Wikipedia 1-Methyltryptophan