Biotiren

C₉H₉Br₂NO₃ — CID 6921748

About Biotiren

Biotiren (PubChem CID 6921748) has the molecular formula C₉H₉Br₂NO₃ and a molecular weight of 338.98 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(3,5-dibromo-4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: Biotiren
• PubChem CID: 6921748
• Molecular Formula: C₉H₉Br₂NO₃
• Molecular Weight: 338.98 g/mol
• Exact Mass: 336.89
• IUPAC Name: (2S)-2-azaniumyl-3-(3,5-dibromo-4-hydroxyphenyl)propanoate
• SMILES: [NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-]
• InChI: InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
• InChIKey: COESHZUDRKCEPA-ZETCQYMHSA-N
• XLogP: -0.18
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.98
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Biotiren?

The IUPAC name of Biotiren (CID 6921748) is (2S)-2-azaniumyl-3-(3,5-dibromo-4-hydroxyphenyl)propanoate.

What is the SMILES notation for Biotiren?

The canonical SMILES for Biotiren is [NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-].

What is the InChIKey of Biotiren?

The InChIKey is COESHZUDRKCEPA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1.

What are the key properties of Biotiren?

Biotiren has a molecular weight of 338.98 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Biotiren is sourced from PubChem (CID 6921748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6921748 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4413 — approved-drug record (CC BY-SA 4.0)

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