3-(1H-indol-3-yl)-2-[3-(phenylcarbonylsulfanyl)propanoylamino]propanoic acid

Systemtic Name: 3-(1H-indol-3-yl)-2-[3-(phenylcarbonylsulfanyl)propanoylamino]propanoic acid Openeye Name: 2-(3-benzoylsulfanylpropanoylamino)-3-(1H-indol-3-yl)propanoic acid CAS Name: 2-[[3-(benzoylthio)-1-oxopropyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name: 2-(3-benzoylsulfanylpropanoylamino)-3-(1H-indol-3-yl)propanoic acid Traditional Name: 2-[3-(benzoylthio)propanoylamino]-3-(1H-indol-3-yl)propionic acid Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)SCCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C(=O)SCCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O

InChI

InChI=1S/C21H20N2O4S/c24-19(10-11-28-21(27)14-6-2-1-3-7-14)23-18(20(25)26)12-15-13-22-17-9-5-4-8-16(15)17/h1-9,13,18,22H,10-12H2,(H,23,24)(H,25,26)