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

C18H23BN4O5 — CID 147788744

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

(3R)-2-hydroxy-3-[2-oxo-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 147788744) has the molecular formula C18H23BN4O5 and a molecular weight of 386.22 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[2-oxo-3-[4-[(propan-2-ylamino)methyl]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-[(propan-2-ylamino)methyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 147788744
• Molecular Formula: C18H23BN4O5
• Molecular Weight: 386.22 g/mol
• Exact Mass: 386.18
• IUPAC Name: (3R)-2-hydroxy-3-[2-oxo-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CC(C)NCc1cn(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)nn1
• InChI: InChI=1S/C18H23BN4O5/c1-11(2)20-8-14-9-23(22-21-14)10-15(24)7-13-6-12-4-3-5-16(18(25)26)17(12)28-19(13)27/h3-5,9,11,13,20,27H,6-8,10H2,1-2H3,(H,25,26)/t13-/m1/s1
• InChIKey: HJFFKJVXKJACBM-CYBMUJFWSA-N
• XLogP: 0.92
• TPSA: 126.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.22
LogP ≤ 5	0.92
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-[(propan-2-ylamino)methyl]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-[(propan-2-ylamino)methyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 147788744) is (3R)-2-hydroxy-3-[2-oxo-3-[4-[(propan-2-ylamino)methyl]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-[(propan-2-ylamino)methyl]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-[(propan-2-ylamino)methyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(C)NCc1cn(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)nn1.

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

The InChIKey is HJFFKJVXKJACBM-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23BN4O5/c1-11(2)20-8-14-9-23(22-21-14)10-15(24)7-13-6-12-4-3-5-16(18(25)26)17(12)28-19(13)27/h3-5,9,11,13,20,27H,6-8,10H2,1-2H3,(H,25,26)/t13-/m1/s1.

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

(3R)-2-hydroxy-3-[2-oxo-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 386.22 g/mol, XLogP of 0.92, 8 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-[(propan-2-ylamino)methyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 147788744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).