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

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[(3-methyl-1-phenethylsulfanyl-butan-2-yl)carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[2-methyl-1-(phenethylsulfanylmethyl)propyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[[3-methyl-1-(phenethylthio)butan-2-yl]amino]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[(3-methyl-1-phenethylsulfanylbutan-2-yl)carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[2-methyl-1-[(phenethylthio)methyl]propyl]carbamoylamino]propionic acid Formula: C24H30N2O5S MolecularWeight: 458.5704

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CSCCC1=CC=CC=C1)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC(C)C(CSCCC1=CC=CC=C1)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C24H30N2O5S/c1-16(2)20(14-32-11-10-17-6-4-3-5-7-17)26-24(29)25-19(13-23(27)28)18-8-9-21-22(12-18)31-15-30-21/h3-9,12,16,19-20H,10-11,13-15H2,1-2H3,(H,27,28)(H2,25,26,29)