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

Systemtic Name: 2-[(6-azanylpyridin-3-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-3-sulfanyl-pentanoic acid Openeye Name: 2-[(6-amino-3-pyridyl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-3-sulfanyl-pentanoic acid CAS Name: 2-[(6-amino-3-pyridinyl)methyl]-5-[3-[dimethylamino(oxo)methyl]phenyl]-3-mercaptopentanoic acid IUPAC Name: 2-[(6-aminopyridin-3-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-3-sulfanylpentanoic acid Traditional Name: 2-[(6-amino-3-pyridyl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-3-mercapto-valeric acid Formula: C20H25N3O3S MolecularWeight: 387.4958

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N3O3S/c1-23(2)19(24)15-5-3-4-13(10-15)6-8-17(27)16(20(25)26)11-14-7-9-18(21)22-12-14/h3-5,7,9-10,12,16-17,27H,6,8,11H2,1-2H3,(H2,21,22)(H,25,26)