3-[[2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanylidene-4-[(1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl)amino]butanoic acid

Systemtic Name: 3-[[2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanylidene-4-[(1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl)amino]butanoic acid Openeye Name: 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-4-oxo-butanoic acid CAS Name: 3-[[2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-[(1-hydroxy-3-mercapto-1-oxopropan-2-yl)amino]-4-oxobutanoic acid IUPAC Name: 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-hydroxy-1-oxo-3-sulfanylpropan-2-yl)amino]-4-oxobutanoic acid Traditional Name: 4-[[2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]amino]-4-keto-3-(tyrosylamino)butyric acid Formula: C16H21N3O7S MolecularWeight: 399.41884

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC(C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O)N)O

Isomeric SMILES

C1=CC(=CC=C1CC(C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O)N)O

InChI

InChI=1S/C16H21N3O7S/c17-10(5-8-1-3-9(20)4-2-8)14(23)18-11(6-13(21)22)15(24)19-12(7-27)16(25)26/h1-4,10-12,20,27H,5-7,17H2,(H,18,23)(H,19,24)(H,21,22)(H,25,26)