(2S,3R)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylamino]-3-methyl-pentanoate

Systemtic Name: (2S,3R)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylamino]-3-methyl-pentanoate Openeye Name: (2S,3R)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]amino]-3-methyl-pentanoate CAS Name: (2S,3R)-2-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]amino]-3-methylpentanoate IUPAC Name: (2S,3R)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]amino]-3-methylpentanoate Traditional Name: (2S,3R)-3-methyl-2-[(4-piperonylpiperazin-4-ium-1-carbonyl)amino]valerate Formula: C19H27N3O5 MolecularWeight: 377.43478

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)[O-])NC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC[C@@H](C)[C@@H](C(=O)[O-])NC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C19H27N3O5/c1-3-13(2)17(18(23)24)20-19(25)22-8-6-21(7-9-22)11-14-4-5-15-16(10-14)27-12-26-15/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3,(H,20,25)(H,23,24)/t13-,17+/m1/s1