(3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C19H25BN4O5 — CID 147324262

About (3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 147324262) has the molecular formula C19H25BN4O5 and a molecular weight of 400.24 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 147324262
• Molecular Formula: C19H25BN4O5
• Molecular Weight: 400.24 g/mol
• Exact Mass: 400.19
• IUPAC Name: (3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CC(C)NCCc1cn(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)nn1
• InChI: InChI=1S/C19H25BN4O5/c1-12(2)21-7-6-15-10-24(23-22-15)11-16(25)9-14-8-13-4-3-5-17(19(26)27)18(13)29-20(14)28/h3-5,10,12,14,21,28H,6-9,11H2,1-2H3,(H,26,27)/t14-/m1/s1
• InChIKey: DAKGUQPYZSRYFY-CQSZACIVSA-N
• XLogP: 0.96
• TPSA: 126.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.24
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 147324262) is (3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(C)NCCc1cn(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)nn1.

What is the InChIKey of (3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is DAKGUQPYZSRYFY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25BN4O5/c1-12(2)21-7-6-15-10-24(23-22-15)11-16(25)9-14-8-13-4-3-5-17(19(26)27)18(13)29-20(14)28/h3-5,10,12,14,21,28H,6-9,11H2,1-2H3,(H,26,27)/t14-/m1/s1.

What are the key properties of (3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 400.24 g/mol, XLogP of 0.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 147324262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).