(3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C17H21BN4O5 — CID 161160039

About (3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 161160039) has the molecular formula C17H21BN4O5 and a molecular weight of 372.19 g/mol. Its IUPAC name is (3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 161160039
• Molecular Formula: C17H21BN4O5
• Molecular Weight: 372.19 g/mol
• Exact Mass: 372.16
• IUPAC Name: (3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: NCCCc1ncnn1CC(=O)C[C@H]1Cc2cccc(C(=O)O)c2OB1O
• InChI: InChI=1S/C17H21BN4O5/c19-6-2-5-15-20-10-21-22(15)9-13(23)8-12-7-11-3-1-4-14(17(24)25)16(11)27-18(12)26/h1,3-4,10,12,26H,2,5-9,19H2,(H,24,25)/t12-/m1/s1
• InChIKey: UPUNKIOKRKQMHJ-GFCCVEGCSA-N
• XLogP: 0.31
• TPSA: 140.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.19
LogP ≤ 5	0.31
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)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 161160039) is (3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCCCc1ncnn1CC(=O)C[C@H]1Cc2cccc(C(=O)O)c2OB1O.

What is the InChIKey of (3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is UPUNKIOKRKQMHJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21BN4O5/c19-6-2-5-15-20-10-21-22(15)9-13(23)8-12-7-11-3-1-4-14(17(24)25)16(11)27-18(12)26/h1,3-4,10,12,26H,2,5-9,19H2,(H,24,25)/t12-/m1/s1.

What are the key properties of (3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 372.19 g/mol, XLogP of 0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 161160039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).