2-[1-methyl-2-oxidanylidene-3-[(3-phenyl-2-sulfanyl-propanoyl)amino]azepan-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[1-methyl-2-oxidanylidene-3-[(3-phenyl-2-sulfanyl-propanoyl)amino]azepan-1-ium-1-yl]ethanoic acid Openeye Name: 2-[1-methyl-2-oxo-3-[(3-phenyl-2-sulfanyl-propanoyl)amino]azepan-1-ium-1-yl]acetic acid CAS Name: 2-[3-[(2-mercapto-1-oxo-3-phenylpropyl)amino]-1-methyl-2-oxo-1-azepan-1-iumyl]acetic acid IUPAC Name: 2-[1-methyl-2-oxo-3-[(3-phenyl-2-sulfanylpropanoyl)amino]azepan-1-ium-1-yl]acetic acid Traditional Name: 2-[2-keto-3-[(2-mercapto-3-phenyl-propanoyl)amino]-1-methyl-azepan-1-ium-1-yl]acetic acid Formula: C18H25N2O4S+ MolecularWeight: 365.4671

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCCC(C1=O)NC(=O)C(CC2=CC=CC=C2)S)CC(=O)O

Isomeric SMILES

C[N+]1(CCCCC(C1=O)NC(=O)C(CC2=CC=CC=C2)S)CC(=O)O

InChI

InChI=1S/C18H24N2O4S/c1-20(12-16(21)22)10-6-5-9-14(18(20)24)19-17(23)15(25)11-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-12H2,1H3,(H2-,19,21,22,23,25)/p+1