2-[(6-azanylpyridin-3-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-sulfanyl-pentanoic acid

Systemtic Name: 2-[(6-azanylpyridin-3-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-sulfanyl-pentanoic acid Openeye Name: 2-[(6-amino-3-pyridyl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-sulfanyl-pentanoic acid CAS Name: 2-[(6-amino-3-pyridinyl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-mercaptopentanoic acid IUPAC Name: 2-[(6-aminopyridin-3-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-sulfanylpentanoic acid Traditional Name: 2-[(6-amino-3-pyridyl)methyl]-3-mercapto-5-(3-methylolphenyl)valeric acid Formula: C18H22N2O3S MolecularWeight: 346.44388

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CO)CCC(C(CC2=CN=C(C=C2)N)C(=O)O)S

Isomeric SMILES

C1=CC(=CC(=C1)CO)CCC(C(CC2=CN=C(C=C2)N)C(=O)O)S

InChI

InChI=1S/C18H22N2O3S/c19-17-7-5-13(10-20-17)9-15(18(22)23)16(24)6-4-12-2-1-3-14(8-12)11-21/h1-3,5,7-8,10,15-16,21,24H,4,6,9,11H2,(H2,19,20)(H,22,23)