(2S)-2-azanyl-3-[4-[3-[(4-hydroxyphenyl)methyl]-4-oxidanyl-phenyl]sulfanyl-3,5-bis(iodanyl)phenyl]propanoic acid

Systemtic Name: (2S)-2-azanyl-3-[4-[3-[(4-hydroxyphenyl)methyl]-4-oxidanyl-phenyl]sulfanyl-3,5-bis(iodanyl)phenyl]propanoic acid Openeye Name: (2S)-2-amino-3-[4-[4-hydroxy-3-[(4-hydroxyphenyl)methyl]phenyl]sulfanyl-3,5-diiodo-phenyl]propanoic acid CAS Name: (2S)-2-amino-3-[4-[[4-hydroxy-3-[(4-hydroxyphenyl)methyl]phenyl]thio]-3,5-diiodophenyl]propanoic acid IUPAC Name: (2S)-2-amino-3-[4-[4-hydroxy-3-[(4-hydroxyphenyl)methyl]phenyl]sulfanyl-3,5-diiodophenyl]propanoic acid Traditional Name: (2S)-2-amino-3-[4-[[4-hydroxy-3-(4-hydroxybenzyl)phenyl]thio]-3,5-diiodo-phenyl]propionic acid Formula: C22H19I2NO4S MolecularWeight: 647.2645

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC2=C(C=CC(=C2)SC3=C(C=C(C=C3I)CC(C(=O)O)N)I)O)O

Isomeric SMILES

C1=CC(=CC=C1CC2=C(C=CC(=C2)SC3=C(C=C(C=C3I)C[C@@H](C(=O)O)N)I)O)O

InChI

InChI=1S/C22H19I2NO4S/c23-17-8-13(10-19(25)22(28)29)9-18(24)21(17)30-16-5-6-20(27)14(11-16)7-12-1-3-15(26)4-2-12/h1-6,8-9,11,19,26-27H,7,10,25H2,(H,28,29)/t19-/m0/s1