2-[3-(1,3-benzodioxol-5-yl)propyl-(2-sulfanylethyl)amino]-4-methyl-pentanoic acid

Systemtic Name: 2-[3-(1,3-benzodioxol-5-yl)propyl-(2-sulfanylethyl)amino]-4-methyl-pentanoic acid Openeye Name: 2-[3-(1,3-benzodioxol-5-yl)propyl-(2-sulfanylethyl)amino]-4-methyl-pentanoic acid CAS Name: 2-[3-(1,3-benzodioxol-5-yl)propyl-(2-mercaptoethyl)amino]-4-methylpentanoic acid IUPAC Name: 2-[3-(1,3-benzodioxol-5-yl)propyl-(2-sulfanylethyl)amino]-4-methylpentanoic acid Traditional Name: 2-[3-(1,3-benzodioxol-5-yl)propyl-(2-mercaptoethyl)amino]-4-methyl-valeric acid Formula: C18H27NO4S MolecularWeight: 353.47628

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)N(CCCC1=CC2=C(C=C1)OCO2)CCS

Isomeric SMILES

CC(C)CC(C(=O)O)N(CCCC1=CC2=C(C=C1)OCO2)CCS

InChI

InChI=1S/C18H27NO4S/c1-13(2)10-15(18(20)21)19(8-9-24)7-3-4-14-5-6-16-17(11-14)23-12-22-16/h5-6,11,13,15,24H,3-4,7-10,12H2,1-2H3,(H,20,21)