3-[2-(4-azanylbutanoylamino)phenyl]sulfanyl-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[2-(4-azanylbutanoylamino)phenyl]sulfanyl-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[2-(4-aminobutanoylamino)phenyl]sulfanyl-3-(3-pyridyl)propanoic acid CAS Name: 3-[[2-[(4-amino-1-oxobutyl)amino]phenyl]thio]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[2-(4-aminobutanoylamino)phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[2-(4-aminobutanoylamino)phenyl]thio]-3-(3-pyridyl)propionic acid Formula: C18H21N3O3S MolecularWeight: 359.44264

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)NC(=O)CCCN)SC(CC(=O)O)C2=CN=CC=C2

Isomeric SMILES

C1=CC=C(C(=C1)NC(=O)CCCN)SC(CC(=O)O)C2=CN=CC=C2

InChI

InChI=1S/C18H21N3O3S/c19-9-3-8-17(22)21-14-6-1-2-7-15(14)25-16(11-18(23)24)13-5-4-10-20-12-13/h1-2,4-7,10,12,16H,3,8-9,11,19H2,(H,21,22)(H,23,24)