2-[3-(carbamimidoylsulfanylmethyl)-4-oxidanyl-phenyl]-2-[[(E)-4-ethoxy-4-oxidanylidene-but-2-en-2-yl]amino]ethanoic acid

Systemtic Name: 2-[3-(carbamimidoylsulfanylmethyl)-4-oxidanyl-phenyl]-2-[[(E)-4-ethoxy-4-oxidanylidene-but-2-en-2-yl]amino]ethanoic acid Openeye Name: 2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxy-phenyl]-2-[[(E)-3-ethoxy-1-methyl-3-oxo-prop-1-enyl]amino]acetic acid CAS Name: 2-[3-[(carbamimidoylthio)methyl]-4-hydroxyphenyl]-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid IUPAC Name: 2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid Traditional Name: 2-[3-[(amidinothio)methyl]-4-hydroxy-phenyl]-2-[[(E)-3-ethoxy-3-keto-1-methyl-prop-1-enyl]amino]acetic acid Formula: C16H21N3O5S MolecularWeight: 367.42004

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C=C(C)NC(C1=CC(=C(C=C1)O)CSC(=N)N)C(=O)O

Isomeric SMILES

CCOC(=O)/C=C(\C)/NC(C1=CC(=C(C=C1)O)CSC(=N)N)C(=O)O

InChI

InChI=1S/C16H21N3O5S/c1-3-24-13(21)6-9(2)19-14(15(22)23)10-4-5-12(20)11(7-10)8-25-16(17)18/h4-7,14,19-20H,3,8H2,1-2H3,(H3,17,18)(H,22,23)/b9-6+