methyl (2R)-2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanoylamino]-4-methyl-pentanoate

Systemtic Name: methyl (2R)-2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanoylamino]-4-methyl-pentanoate Openeye Name: methyl (2R)-2-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-4-methyl-pentanoate CAS Name: (2R)-2-[[2-[4-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]-1-oxoethyl]amino]-4-methylpentanoic acid methyl ester IUPAC Name: methyl (2R)-2-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylpentanoate Traditional Name: (2R)-2-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-4-methyl-valeric acid methyl ester Formula: C21H30N3O3S+ MolecularWeight: 404.5462

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)OC)NC(=O)C[NH+]1CCC(CC1)C2=NC3=CC=CC=C3S2

Isomeric SMILES

CC(C)C[C@H](C(=O)OC)NC(=O)C[NH+]1CCC(CC1)C2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H29N3O3S/c1-14(2)12-17(21(26)27-3)22-19(25)13-24-10-8-15(9-11-24)20-23-16-6-4-5-7-18(16)28-20/h4-7,14-15,17H,8-13H2,1-3H3,(H,22,25)/p+1/t17-/m1/s1