2-[[(3S)-4-[(4-cyanophenyl)amino]-4-oxidanylidene-3-(phenylmethoxycarbonylamino)butyl]-methyl-sulfonio]ethanoate

Systemtic Name: 2-[[(3S)-4-[(4-cyanophenyl)amino]-4-oxidanylidene-3-(phenylmethoxycarbonylamino)butyl]-methyl-sulfonio]ethanoate Openeye Name: 2-[[(3S)-3-(benzyloxycarbonylamino)-4-(4-cyanoanilino)-4-oxo-butyl]-methyl-sulfonio]acetate CAS Name: 2-[[(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-methylsulfonio]acetate IUPAC Name: 2-[[(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-methylsulfonio]acetate Traditional Name: 2-[[(3S)-3-(benzyloxycarbonylamino)-4-(4-cyanoanilino)-4-keto-butyl]-methyl-sulfonio]acetate Formula: C22H23N3O5S MolecularWeight: 441.50012

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Descriptors Computed from Structure

Canonical SMILES:

C[S+](CCC(C(=O)NC1=CC=C(C=C1)C#N)NC(=O)OCC2=CC=CC=C2)CC(=O)[O-]

Isomeric SMILES

C[S+](CC[C@@H](C(=O)NC1=CC=C(C=C1)C#N)NC(=O)OCC2=CC=CC=C2)CC(=O)[O-]

InChI

InChI=1S/C22H23N3O5S/c1-31(15-20(26)27)12-11-19(21(28)24-18-9-7-16(13-23)8-10-18)25-22(29)30-14-17-5-3-2-4-6-17/h2-10,19H,11-12,14-15H2,1H3,(H2-,24,25,26,27,28,29)/t19-,31?/m0/s1