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

Systemtic Name: 3-[[1-(3-aminophenyl)sulfanyl-4-methylsulfanyl-butan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid Openeye Name: 3-[[1-[(3-aminophenyl)sulfanylmethyl]-3-methylsulfanyl-propyl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid CAS Name: 3-[[[[1-[(3-aminophenyl)thio]-4-(methylthio)butan-2-yl]amino]-oxomethyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid IUPAC Name: 3-[[1-(3-aminophenyl)sulfanyl-4-methylsulfanylbutan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid Traditional Name: 3-[[1-[[(3-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(=C1)N)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CSCCC(CSC1=CC=CC(=C1)N)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

InChI

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