2-[(6-azanylpyridin-3-yl)methyl]-5-(1,3-benzodioxol-5-yl)-3-sulfanyl-pentanoic acid

Systemtic Name: 2-[(6-azanylpyridin-3-yl)methyl]-5-(1,3-benzodioxol-5-yl)-3-sulfanyl-pentanoic acid Openeye Name: 2-[(6-amino-3-pyridyl)methyl]-5-(1,3-benzodioxol-5-yl)-3-sulfanyl-pentanoic acid CAS Name: 2-[(6-amino-3-pyridinyl)methyl]-5-(1,3-benzodioxol-5-yl)-3-mercaptopentanoic acid IUPAC Name: 2-[(6-aminopyridin-3-yl)methyl]-5-(1,3-benzodioxol-5-yl)-3-sulfanylpentanoic acid Traditional Name: 2-[(6-amino-3-pyridyl)methyl]-5-(1,3-benzodioxol-5-yl)-3-mercapto-valeric acid Formula: C18H20N2O4S MolecularWeight: 360.4274

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CCC(C(CC3=CN=C(C=C3)N)C(=O)O)S

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CCC(C(CC3=CN=C(C=C3)N)C(=O)O)S

InChI

InChI=1S/C18H20N2O4S/c19-17-6-3-12(9-20-17)7-13(18(21)22)16(25)5-2-11-1-4-14-15(8-11)24-10-23-14/h1,3-4,6,8-9,13,16,25H,2,5,7,10H2,(H2,19,20)(H,21,22)