2-[(3-cyanophenyl)-[2-[(1-ethoxy-4-methylsulfanyl-1-oxidanylidene-butan-2-yl)amino]propanoyl]amino]ethanoic acid

Systemtic Name: 2-[(3-cyanophenyl)-[2-[(1-ethoxy-4-methylsulfanyl-1-oxidanylidene-butan-2-yl)amino]propanoyl]amino]ethanoic acid Openeye Name: 2-[3-cyano-N-[2-[(1-ethoxycarbonyl-3-methylsulfanyl-propyl)amino]propanoyl]anilino]acetic acid CAS Name: 2-(3-cyano-N-[2-[[1-ethoxy-4-(methylthio)-1-oxobutan-2-yl]amino]-1-oxopropyl]anilino)acetic acid IUPAC Name: 2-[3-cyano-N-[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]propanoyl]anilino]acetic acid Traditional Name: 2-[N-[2-[[1-carbethoxy-3-(methylthio)propyl]amino]propanoyl]-3-cyano-anilino]acetic acid Formula: C19H25N3O5S MolecularWeight: 407.4839

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCSC)NC(C)C(=O)N(CC(=O)O)C1=CC=CC(=C1)C#N

Isomeric SMILES

CCOC(=O)C(CCSC)NC(C)C(=O)N(CC(=O)O)C1=CC=CC(=C1)C#N

InChI

InChI=1S/C19H25N3O5S/c1-4-27-19(26)16(8-9-28-3)21-13(2)18(25)22(12-17(23)24)15-7-5-6-14(10-15)11-20/h5-7,10,13,16,21H,4,8-9,12H2,1-3H3,(H,23,24)