3-[2-[[3-(carbamothioylamino)phenyl]carbonylamino]ethanoylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[2-[[3-(carbamothioylamino)phenyl]carbonylamino]ethanoylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[2-[[3-(carbamothioylamino)benzoyl]amino]acetyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[2-[[[3-(carbamothioylamino)phenyl]-oxomethyl]amino]-1-oxoethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[2-[[3-(carbamothioylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-(3-pyridyl)-3-[[2-[(3-thioureidobenzoyl)amino]acetyl]amino]propionic acid Formula: C18H19N5O4S MolecularWeight: 401.43956

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC(=S)N)C(=O)NCC(=O)NC(CC(=O)O)C2=CN=CC=C2

Isomeric SMILES

C1=CC(=CC(=C1)NC(=S)N)C(=O)NCC(=O)NC(CC(=O)O)C2=CN=CC=C2

InChI

InChI=1S/C18H19N5O4S/c19-18(28)22-13-5-1-3-11(7-13)17(27)21-10-15(24)23-14(8-16(25)26)12-4-2-6-20-9-12/h1-7,9,14H,8,10H2,(H,21,27)(H,23,24)(H,25,26)(H3,19,22,28)