6-methylsulfanyl-3-oxidanylidene-4-(phenylmethoxycarbonylamino)-2-[1-phenylmethoxy-2-(trimethylazaniumyl)ethyl]hexanoate

Systemtic Name: 6-methylsulfanyl-3-oxidanylidene-4-(phenylmethoxycarbonylamino)-2-[1-phenylmethoxy-2-(trimethylazaniumyl)ethyl]hexanoate Openeye Name: 4-(benzyloxycarbonylamino)-2-[1-benzyloxy-2-(trimethylammonio)ethyl]-6-methylsulfanyl-3-oxo-hexanoate CAS Name: 6-(methylthio)-3-oxo-4-(phenylmethoxycarbonylamino)-2-[1-phenylmethoxy-2-(trimethylammonio)ethyl]hexanoate IUPAC Name: 6-methylsulfanyl-3-oxo-4-(phenylmethoxycarbonylamino)-2-[1-phenylmethoxy-2-(trimethylazaniumyl)ethyl]hexanoate Traditional Name: 2-[1-benzoxy-2-(trimethylammonio)ethyl]-4-(benzyloxycarbonylamino)-3-keto-6-(methylthio)hexanoate Formula: C27H36N2O6S MolecularWeight: 516.64954

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)CC(C(C(=O)C(CCSC)NC(=O)OCC1=CC=CC=C1)C(=O)[O-])OCC2=CC=CC=C2

Isomeric SMILES

C[N+](C)(C)CC(C(C(=O)C(CCSC)NC(=O)OCC1=CC=CC=C1)C(=O)[O-])OCC2=CC=CC=C2

InChI

InChI=1S/C27H36N2O6S/c1-29(2,3)17-23(34-18-20-11-7-5-8-12-20)24(26(31)32)25(30)22(15-16-36-4)28-27(33)35-19-21-13-9-6-10-14-21/h5-14,22-24H,15-19H2,1-4H3,(H-,28,31,32,33)