3-MATIDA   Click here for help

GtoPdb Ligand ID: 3396

Synonyms: α-amino-5-carboxy-3-methyl-2-thiopheneacetic acid
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 128.86
Molecular weight 215.03
XLogP -3.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)c1cc(c(s1)C(C(=O)O)N)C
Isomeric SMILES OC(=O)c1cc(c(s1)C(C(=O)O)N)C
InChI InChI=1S/C8H9NO4S/c1-3-2-4(7(10)11)14-6(3)5(9)8(12)13/h2,5H,9H2,1H3,(H,10,11)(H,12,13)
InChI Key KOMWRBFEDDEWEP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[amino(carboxy)methyl]-4-methylthiophene-2-carboxylic acid
Synonyms Click here for help
α-amino-5-carboxy-3-methyl-2-thiopheneacetic acid
Database Links Click here for help
CAS Registry No. 518357-51-2 (source: Scifinder)
ChEMBL Ligand CHEMBL1322301
GtoPdb PubChem SID 178100409
PubChem CID 10398360
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Tocris
3-MATIDA
Cat. No. 2196