2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

C17H13BrI3NO5 — CID 18961443

About 2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid (PubChem CID 18961443) has the molecular formula C17H13BrI3NO5 and a molecular weight of 771.91 g/mol. Its IUPAC name is 2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
• PubChem CID: 18961443
• Molecular Formula: C17H13BrI3NO5
• Molecular Weight: 771.91 g/mol
• Exact Mass: 770.71
• IUPAC Name: 2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
• SMILES: O=C(CBr)NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
• InChI: InChI=1S/C17H13BrI3NO5/c18-7-15(24)22-13(17(25)26)5-8-3-11(20)16(12(21)4-8)27-9-1-2-14(23)10(19)6-9/h1-4,6,13,23H,5,7H2,(H,22,24)(H,25,26)
• InChIKey: AGUVIBCJWRFUTQ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.91
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid?

The IUPAC name of 2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid (CID 18961443) is 2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid.

What is the SMILES notation for 2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid?

The canonical SMILES for 2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid is O=C(CBr)NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O.

What is the InChIKey of 2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid?

The InChIKey is AGUVIBCJWRFUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrI3NO5/c18-7-15(24)22-13(17(25)26)5-8-3-11(20)16(12(21)4-8)27-9-1-2-14(23)10(19)6-9/h1-4,6,13,23H,5,7H2,(H,22,24)(H,25,26).

What are the key properties of 2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid?

2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid has a molecular weight of 771.91 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid is sourced from PubChem (CID 18961443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).