(2R)-2-acetamido-3-(benzo[b]pyren-6-ylmethylsulfanyl)propanoic acid

Systemtic Name: (2R)-2-acetamido-3-(benzo[b]pyren-6-ylmethylsulfanyl)propanoic acid Openeye Name: (2R)-2-acetamido-3-(benzo[b]pyren-6-ylmethylsulfanyl)propanoic acid CAS Name: (2R)-2-acetamido-3-(6-benzo[b]pyrenylmethylthio)propanoic acid IUPAC Name: (2R)-2-acetamido-3-(benzo[b]pyren-6-ylmethylsulfanyl)propanoic acid Traditional Name: (2R)-2-acetamido-3-(benzo[b]pyren-6-ylmethylthio)propionic acid Formula: C26H21NO3S MolecularWeight: 427.51484

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51)C(=O)O

Isomeric SMILES

CC(=O)N[C@@H](CSCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51)C(=O)O

InChI

InChI=1S/C26H21NO3S/c1-15(28)27-23(26(29)30)14-31-13-22-19-8-3-2-7-18(19)20-11-9-16-5-4-6-17-10-12-21(22)25(20)24(16)17/h2-12,23H,13-14H2,1H3,(H,27,28)(H,29,30)/t23-/m0/s1