2-azanyl-3-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]propanoic acid

Systemtic Name: 2-azanyl-3-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]propanoic acid Openeye Name: 2-amino-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]propanoic acid CAS Name: 2-amino-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylthio]propanoic acid IUPAC Name: 2-amino-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]propanoic acid Traditional Name: 2-amino-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylthio]propionic acid Formula: C13H16ClNO4S MolecularWeight: 317.78844

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)CSCC(C(=O)O)N)Cl)OC1

Isomeric SMILES

C1COC2=C(C(=CC(=C2)CSCC(C(=O)O)N)Cl)OC1

InChI

InChI=1S/C13H16ClNO4S/c14-9-4-8(6-20-7-10(15)13(16)17)5-11-12(9)19-3-1-2-18-11/h4-5,10H,1-3,6-7,15H2,(H,16,17)