2-acetamido-3-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]propanoic acid hydrate

Systemtic Name: 2-acetamido-3-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]propanoic acid hydrate Openeye Name: 2-acetamido-3-(3,5-dibromo-4-hydroxy-phenyl)propanoic acid hydrate CAS Name: 2-acetamido-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid hydrate IUPAC Name: 2-acetamido-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid hydrate Traditional Name: 2-acetamido-3-(3,5-dibromo-4-hydroxy-phenyl)propionic acid hydrate Formula: C22H24Br4N2O9 MolecularWeight: 780.04996

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C11H11Br2NO4.H2O/c2*1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6;/h2*2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18);1H2