3-(1,3-benzodioxol-5-yl)-3-[(4-methyl-1-phenylsulfanyl-pentan-2-yl)carbamoylamino]propanoic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[(4-methyl-1-phenylsulfanyl-pentan-2-yl)carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[3-methyl-1-(phenylsulfanylmethyl)butyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[[4-methyl-1-(phenylthio)pentan-2-yl]amino]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[(4-methyl-1-phenylsulfanylpentan-2-yl)carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[3-methyl-1-[(phenylthio)methyl]butyl]carbamoylamino]propionic acid Formula: C23H28N2O5S MolecularWeight: 444.54382

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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