2-[[2-[(4-bromophenyl)methyl]-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Systemtic Name: 2-[[2-[(4-bromophenyl)methyl]-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid Openeye Name: 2-[[2-[(4-bromophenyl)methyl]-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid CAS Name: 2-[[2-[(4-bromophenyl)methyl]-3-mercapto-1-oxopropyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name: 2-[[2-[(4-bromophenyl)methyl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid Traditional Name: 2-[[2-(4-bromobenzyl)-3-mercapto-propanoyl]amino]-3-(1H-indol-3-yl)propionic acid Formula: C21H21BrN2O3S MolecularWeight: 461.37204

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CC3=CC=C(C=C3)Br)CS

Isomeric SMILES

C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CC3=CC=C(C=C3)Br)CS

InChI

InChI=1S/C21H21BrN2O3S/c22-16-7-5-13(6-8-16)9-15(12-28)20(25)24-19(21(26)27)10-14-11-23-18-4-2-1-3-17(14)18/h1-8,11,15,19,23,28H,9-10,12H2,(H,24,25)(H,26,27)