3-[[1-(2-aminophenyl)sulfanyl-4-methylsulfanyl-butan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid

Systemtic Name: 3-[[1-(2-aminophenyl)sulfanyl-4-methylsulfanyl-butan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid Openeye Name: 3-[[1-[(2-aminophenyl)sulfanylmethyl]-3-methylsulfanyl-propyl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid CAS Name: 3-[[[[1-[(2-aminophenyl)thio]-4-(methylthio)butan-2-yl]amino]-oxomethyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid IUPAC Name: 3-[[1-(2-aminophenyl)sulfanyl-4-methylsulfanylbutan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid Traditional Name: 3-[[1-[[(2-aminophenyl)thio]methyl]-3-(methylthio)propyl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propionic acid Formula: C22H27N3O5S2 MolecularWeight: 477.59688

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(CSC1=CC=CC=C1N)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CSCCC(CSC1=CC=CC=C1N)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C22H27N3O5S2/c1-31-9-8-15(12-32-20-5-3-2-4-16(20)23)24-22(28)25-17(11-21(26)27)14-6-7-18-19(10-14)30-13-29-18/h2-7,10,15,17H,8-9,11-13,23H2,1H3,(H,26,27)(H2,24,25,28)