(3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-oxidanylidene-4-piperazin-4-ium-1-yl-butanoyl)amino]propanoate

Systemtic Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-oxidanylidene-4-piperazin-4-ium-1-yl-butanoyl)amino]propanoate Openeye Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-oxo-4-piperazin-4-ium-1-yl-butanoyl)amino]propanoate CAS Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[[1,4-dioxo-4-(1-piperazin-4-iumyl)butyl]amino]propanoate IUPAC Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-oxo-4-piperazin-4-ium-1-ylbutanoyl)amino]propanoate Traditional Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-keto-4-piperazin-4-ium-1-yl-butanoyl)amino]propionate Formula: C18H23N3O6 MolecularWeight: 377.39172

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH2+]1)C(=O)CCC(=O)NC(CC(=O)[O-])C2=CC3=C(C=C2)OCO3

Isomeric SMILES

C1CN(CC[NH2+]1)C(=O)CCC(=O)N[C@@H](CC(=O)[O-])C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C18H23N3O6/c22-16(3-4-17(23)21-7-5-19-6-8-21)20-13(10-18(24)25)12-1-2-14-15(9-12)27-11-26-14/h1-2,9,13,19H,3-8,10-11H2,(H,20,22)(H,24,25)/t13-/m0/s1