3-(1,3-benzodioxol-5-yl)-3-[[3-methyl-1-(phenylmethylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[[3-methyl-1-(phenylmethylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-(benzylsulfanylmethyl)-2-methyl-propyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[[3-methyl-1-(phenylmethylthio)butan-2-yl]amino]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[(1-benzylsulfanyl-3-methylbutan-2-yl)carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[1-[(benzylthio)methyl]-2-methyl-propyl]carbamoylamino]propionic acid Formula: C23H28N2O5S MolecularWeight: 444.54382

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CSCC1=CC=CC=C1)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC(C)C(CSCC1=CC=CC=C1)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C23H28N2O5S/c1-15(2)19(13-31-12-16-6-4-3-5-7-16)25-23(28)24-18(11-22(26)27)17-8-9-20-21(10-17)30-14-29-20/h3-10,15,18-19H,11-14H2,1-2H3,(H,26,27)(H2,24,25,28)