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

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[[3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[2-methyl-1-(3-phenylpropylsulfanylmethyl)propyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[[3-methyl-1-(3-phenylpropylthio)butan-2-yl]amino]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[[3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[2-methyl-1-[(3-phenylpropylthio)methyl]propyl]carbamoylamino]propionic acid Formula: C25H32N2O5S MolecularWeight: 472.59698

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CSCCCC1=CC=CC=C1)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC(C)C(CSCCCC1=CC=CC=C1)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C25H32N2O5S/c1-17(2)21(15-33-12-6-9-18-7-4-3-5-8-18)27-25(30)26-20(14-24(28)29)19-10-11-22-23(13-19)32-16-31-22/h3-5,7-8,10-11,13,17,20-21H,6,9,12,14-16H2,1-2H3,(H,28,29)(H2,26,27,30)