3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-pyridin-3-ylpropanoic acid

C28H28B2N4O9 — CID 174145946

About 3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-pyridin-3-ylpropanoic acid

3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-pyridin-3-ylpropanoic acid (PubChem CID 174145946) has the molecular formula C28H28B2N4O9 and a molecular weight of 586.18 g/mol. Its IUPAC name is 3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 174145946
• Molecular Formula: C28H28B2N4O9
• Molecular Weight: 586.18 g/mol
• Exact Mass: 586.20
• IUPAC Name: 3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-pyridin-3-ylpropanoic acid
• SMILES: CC(NC(=O)c1ccc2c(c1)B(O)OC2)C(NC(=O)c1ccc2c(c1)B(O)OC2)C(=O)NC(CC(=O)O)c1cccnc1
• InChI: InChI=1S/C28H28B2N4O9/c1-15(32-26(37)16-4-6-19-13-42-29(40)21(19)9-16)25(28(39)33-23(11-24(35)36)18-3-2-8-31-12-18)34-27(38)17-5-7-20-14-43-30(41)22(20)10-17/h2-10,12,15,23,25,40-41H,11,13-14H2,1H3,(H,32,37)(H,33,39)(H,34,38)(H,35,36)
• InChIKey: IXZRAJFWOUBTIV-UHFFFAOYSA-N
• XLogP: -1.23
• TPSA: 196.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.18
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-pyridin-3-ylpropanoic acid?

The IUPAC name of 3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-pyridin-3-ylpropanoic acid (CID 174145946) is 3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-pyridin-3-ylpropanoic acid.

What is the SMILES notation for 3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-pyridin-3-ylpropanoic acid?

The canonical SMILES for 3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-pyridin-3-ylpropanoic acid is CC(NC(=O)c1ccc2c(c1)B(O)OC2)C(NC(=O)c1ccc2c(c1)B(O)OC2)C(=O)NC(CC(=O)O)c1cccnc1.

What is the InChIKey of 3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-pyridin-3-ylpropanoic acid?

The InChIKey is IXZRAJFWOUBTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28B2N4O9/c1-15(32-26(37)16-4-6-19-13-42-29(40)21(19)9-16)25(28(39)33-23(11-24(35)36)18-3-2-8-31-12-18)34-27(38)17-5-7-20-14-43-30(41)22(20)10-17/h2-10,12,15,23,25,40-41H,11,13-14H2,1H3,(H,32,37)(H,33,39)(H,34,38)(H,35,36).

What are the key properties of 3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-pyridin-3-ylpropanoic acid?

3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 586.18 g/mol, XLogP of -1.23, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 174145946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).