2-acetamido-3-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]sulfanyl-propanoic acid

Systemtic Name: 2-acetamido-3-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]sulfanyl-propanoic acid Openeye Name: 2-acetamido-3-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]sulfanyl-propanoic acid CAS Name: 2-acetamido-3-[[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]thio]propanoic acid IUPAC Name: 2-acetamido-3-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylpropanoic acid Traditional Name: 2-acetamido-3-[[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]thio]propionic acid Formula: C14H16N2O7S MolecularWeight: 356.35104

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC(C[N+](=O)[O-])C1=CC2=C(C=C1)OCO2)C(=O)O

Isomeric SMILES

CC(=O)NC(CSC(C[N+](=O)[O-])C1=CC2=C(C=C1)OCO2)C(=O)O

InChI

InChI=1S/C14H16N2O7S/c1-8(17)15-10(14(18)19)6-24-13(5-16(20)21)9-2-3-11-12(4-9)23-7-22-11/h2-4,10,13H,5-7H2,1H3,(H,15,17)(H,18,19)