methyl 2-[4-(1,2-dithiolan-3-yl)butylcarbamoylamino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate

Systemtic Name: methyl 2-[4-(1,2-dithiolan-3-yl)butylcarbamoylamino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate Openeye Name: methyl 2-[4-(dithiolan-3-yl)butylcarbamoylamino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate CAS Name: 2-[[[4-(3-dithiolanyl)butylamino]-oxomethyl]amino]-3-[(4-methoxyphenyl)methylthio]propanoic acid methyl ester IUPAC Name: methyl 2-[4-(dithiolan-3-yl)butylcarbamoylamino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate Traditional Name: 2-[4-(dithiolan-3-yl)butylcarbamoylamino]-3-(p-anisylthio)propionic acid methyl ester Formula: C20H30N2O4S3 MolecularWeight: 458.6582

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CSCC(C(=O)OC)NC(=O)NCCCCC2CCSS2

Isomeric SMILES

COC1=CC=C(C=C1)CSCC(C(=O)OC)NC(=O)NCCCCC2CCSS2

InChI

InChI=1S/C20H30N2O4S3/c1-25-16-8-6-15(7-9-16)13-27-14-18(19(23)26-2)22-20(24)21-11-4-3-5-17-10-12-28-29-17/h6-9,17-18H,3-5,10-14H2,1-2H3,(H2,21,22,24)