2-[[2-[(3-bromophenyl)methyl]-3-sulfanyl-propanoyl]amino]-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid

Systemtic Name: 2-[[2-[(3-bromophenyl)methyl]-3-sulfanyl-propanoyl]amino]-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid Openeye Name: 3-(7-benzyloxy-1H-indol-3-yl)-2-[[2-[(3-bromophenyl)methyl]-3-sulfanyl-propanoyl]amino]propanoic acid CAS Name: 2-[[2-[(3-bromophenyl)methyl]-3-mercapto-1-oxopropyl]amino]-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid IUPAC Name: 2-[[2-[(3-bromophenyl)methyl]-3-sulfanylpropanoyl]amino]-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid Traditional Name: 3-(7-benzoxy-1H-indol-3-yl)-2-[[2-(3-bromobenzyl)-3-mercapto-propanoyl]amino]propionic acid Formula: C28H27BrN2O4S MolecularWeight: 567.49398

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC2=CC=CC3=C2NC=C3CC(C(=O)O)NC(=O)C(CC4=CC(=CC=C4)Br)CS

Isomeric SMILES

C1=CC=C(C=C1)COC2=CC=CC3=C2NC=C3CC(C(=O)O)NC(=O)C(CC4=CC(=CC=C4)Br)CS

InChI

InChI=1S/C28H27BrN2O4S/c29-22-9-4-8-19(13-22)12-21(17-36)27(32)31-24(28(33)34)14-20-15-30-26-23(20)10-5-11-25(26)35-16-18-6-2-1-3-7-18/h1-11,13,15,21,24,30,36H,12,14,16-17H2,(H,31,32)(H,33,34)