α-methylphenylalanine   

GtoPdb Ligand ID: 5093

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 63.32
Molecular weight 179.09
XLogP -1.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C(Cc1ccccc1)(N)C
Isomeric SMILES OC(=O)C(Cc1ccccc1)(N)C
InChI InChI=1S/C10H13NO2/c1-10(11,9(12)13)7-8-5-3-2-4-6-8/h2-6H,7,11H2,1H3,(H,12,13)
InChI Key HYOWVAAEQCNGLE-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
2-amino-2-methyl-3-phenylpropanoic acid
Database Links
CAS Registry No. 1132-26-9
ChEMBL Ligand CHEMBL1222268
GtoPdb PubChem SID 178101786
PubChem CID 108055
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