3-[[[3-azanyl-2-[(4-isothiocyanatophenyl)methyl]-2-methyl-3-oxidanylidene-propanoyl]amino]methyl]-4-oxidanyl-benzoic acid

Systemtic Name: 3-[[[3-azanyl-2-[(4-isothiocyanatophenyl)methyl]-2-methyl-3-oxidanylidene-propanoyl]amino]methyl]-4-oxidanyl-benzoic acid Openeye Name: 3-[[[3-amino-2-[(4-isothiocyanatophenyl)methyl]-2-methyl-3-oxo-propanoyl]amino]methyl]-4-hydroxy-benzoic acid CAS Name: 3-[[[3-amino-2-[(4-isothiocyanatophenyl)methyl]-2-methyl-1,3-dioxopropyl]amino]methyl]-4-hydroxybenzoic acid IUPAC Name: 3-[[[3-amino-2-[(4-isothiocyanatophenyl)methyl]-2-methyl-3-oxopropanoyl]amino]methyl]-4-hydroxybenzoic acid Traditional Name: 3-[[[3-amino-2-(4-isothiocyanatobenzyl)-3-keto-2-methyl-propanoyl]amino]methyl]-4-hydroxy-benzoic acid Formula: C20H19N3O5S MolecularWeight: 413.44696

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC=C(C=C1)N=C=S)(C(=O)N)C(=O)NCC2=C(C=CC(=C2)C(=O)O)O

Isomeric SMILES

CC(CC1=CC=C(C=C1)N=C=S)(C(=O)N)C(=O)NCC2=C(C=CC(=C2)C(=O)O)O

InChI

InChI=1S/C20H19N3O5S/c1-20(18(21)27,9-12-2-5-15(6-3-12)23-11-29)19(28)22-10-14-8-13(17(25)26)4-7-16(14)24/h2-8,24H,9-10H2,1H3,(H2,21,27)(H,22,28)(H,25,26)