2-[1-azanyl-1-[2-(2-azanyl-3-carboxy-5-oxidanyl-5-oxidanylidene-pentan-2-yl)-3-isothiocyanato-phenyl]ethyl]butanedioic acid

Systemtic Name: 2-[1-azanyl-1-[2-(2-azanyl-3-carboxy-5-oxidanyl-5-oxidanylidene-pentan-2-yl)-3-isothiocyanato-phenyl]ethyl]butanedioic acid Openeye Name: 2-[1-amino-1-[2-(1-amino-2-carboxy-4-hydroxy-1-methyl-4-oxo-butyl)-3-isothiocyanato-phenyl]ethyl]butanedioic acid CAS Name: 2-[1-amino-1-[2-(2-amino-3-carboxy-5-hydroxy-5-oxopentan-2-yl)-3-isothiocyanatophenyl]ethyl]butanedioic acid IUPAC Name: 2-[1-amino-1-[2-(2-amino-3-carboxy-5-hydroxy-5-oxopentan-2-yl)-3-isothiocyanatophenyl]ethyl]butanedioic acid Traditional Name: 2-[1-amino-1-[2-(1-amino-2-carboxy-4-hydroxy-4-keto-1-methyl-butyl)-3-isothiocyanato-phenyl]ethyl]succinic acid Formula: C19H23N3O8S MolecularWeight: 453.46622

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=C(C(=CC=C1)N=C=S)C(C)(C(CC(=O)O)C(=O)O)N)(C(CC(=O)O)C(=O)O)N

Isomeric SMILES

CC(C1=C(C(=CC=C1)N=C=S)C(C)(C(CC(=O)O)C(=O)O)N)(C(CC(=O)O)C(=O)O)N

InChI

InChI=1S/C19H23N3O8S/c1-18(20,10(16(27)28)6-13(23)24)9-4-3-5-12(22-8-31)15(9)19(2,21)11(17(29)30)7-14(25)26/h3-5,10-11H,6-7,20-21H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)