3-[[(2S)-1-azanyl-3-(4-iodophenyl)-1-oxidanylidene-propan-2-yl]amino]propane-1-sulfonic acid

Systemtic Name: 3-[[(2S)-1-azanyl-3-(4-iodophenyl)-1-oxidanylidene-propan-2-yl]amino]propane-1-sulfonic acid Openeye Name: 3-[[(1S)-2-amino-1-[(4-iodophenyl)methyl]-2-oxo-ethyl]amino]propane-1-sulfonic acid CAS Name: 3-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-propanesulfonic acid IUPAC Name: 3-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]propane-1-sulfonic acid Traditional Name: 3-[[(1S)-2-amino-1-(4-iodobenzyl)-2-keto-ethyl]amino]propane-1-sulfonic acid Formula: C12H17IN2O4S MolecularWeight: 412.24385

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC(C(=O)N)NCCCS(=O)(=O)O)I

Isomeric SMILES

C1=CC(=CC=C1C[C@@H](C(=O)N)NCCCS(=O)(=O)O)I

InChI

InChI=1S/C12H17IN2O4S/c13-10-4-2-9(3-5-10)8-11(12(14)16)15-6-1-7-20(17,18)19/h2-5,11,15H,1,6-8H2,(H2,14,16)(H,17,18,19)/t11-/m0/s1