Vaborbactam

C₁₂H₁₆BNO₅S — CID 56649692

About Vaborbactam

Vaborbactam (PubChem CID 56649692) has the molecular formula C₁₂H₁₆BNO₅S and a molecular weight of 297.14 g/mol. Its IUPAC name is 2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid.

Molecular Properties

• Compound Name: Vaborbactam
• PubChem CID: 56649692
• Molecular Formula: C₁₂H₁₆BNO₅S
• Molecular Weight: 297.14 g/mol
• Exact Mass: 297.08
• IUPAC Name: 2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1
• InChI: InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1
• InChIKey: IOOWNWLVCOUUEX-WPRPVWTQSA-N
• XLogP: 0.45
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.14
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Vaborbactam?

The IUPAC name of Vaborbactam (CID 56649692) is 2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid.

What is the SMILES notation for Vaborbactam?

The canonical SMILES for Vaborbactam is O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1.

What is the InChIKey of Vaborbactam?

The InChIKey is IOOWNWLVCOUUEX-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1.

What are the key properties of Vaborbactam?

Vaborbactam has a molecular weight of 297.14 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Vaborbactam is sourced from PubChem (CID 56649692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 56649692 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5253 — approved-drug record (CC BY-SA 4.0)

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