(2S)-2-acetamido-3-(3-iodanyl-4-oxidanyl-phenyl)propanoic acid hydrate

Systemtic Name: (2S)-2-acetamido-3-(3-iodanyl-4-oxidanyl-phenyl)propanoic acid hydrate Openeye Name: (2S)-2-acetamido-3-(4-hydroxy-3-iodo-phenyl)propanoic acid hydrate CAS Name: (2S)-2-acetamido-3-(4-hydroxy-3-iodophenyl)propanoic acid hydrate IUPAC Name: (2S)-2-acetamido-3-(4-hydroxy-3-iodophenyl)propanoic acid hydrate Traditional Name: (2S)-2-acetamido-3-(4-hydroxy-3-iodo-phenyl)propionic acid hydrate Formula: C22H26I2N2O9 MolecularWeight: 716.25878

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=CC(=C(C=C1)O)I)C(=O)O.CC(=O)NC(CC1=CC(=C(C=C1)O)I)C(=O)O.O

Isomeric SMILES

CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)I)C(=O)O.CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)I)C(=O)O.O

InChI

InChI=1S/2C11H12INO4.H2O/c2*1-6(14)13-9(11(16)17)5-7-2-3-10(15)8(12)4-7;/h2*2-4,9,15H,5H2,1H3,(H,13,14)(H,16,17);1H2/t2*9-;/m00./s1