2-[[2-(5-bromanyl-2,3-dihydro-1H-inden-1-yl)-3-sulfanyl-propanoyl]amino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 2-[[2-(5-bromanyl-2,3-dihydro-1H-inden-1-yl)-3-sulfanyl-propanoyl]amino]-3-pyridin-3-yl-propanoic acid Openeye Name: 2-[[2-(5-bromoindan-1-yl)-3-sulfanyl-propanoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-mercapto-1-oxopropyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 2-[[2-(5-bromoindan-1-yl)-3-mercapto-propanoyl]amino]-3-(3-pyridyl)propionic acid Formula: C20H21BrN2O3S MolecularWeight: 449.36134

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=C(C1C(CS)C(=O)NC(CC3=CN=CC=C3)C(=O)O)C=CC(=C2)Br

Isomeric SMILES

C1CC2=C(C1C(CS)C(=O)NC(CC3=CN=CC=C3)C(=O)O)C=CC(=C2)Br

InChI

InChI=1S/C20H21BrN2O3S/c21-14-4-6-15-13(9-14)3-5-16(15)17(11-27)19(24)23-18(20(25)26)8-12-2-1-7-22-10-12/h1-2,4,6-7,9-10,16-18,27H,3,5,8,11H2,(H,23,24)(H,25,26)