[3-[[3-amino-1-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid

C18H18B2N4O9 — CID 174106422

About [3-[[3-amino-1-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid

[3-[[3-amino-1-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid (PubChem CID 174106422) has the molecular formula C18H18B2N4O9 and a molecular weight of 455.99 g/mol. Its IUPAC name is [3-[[3-amino-1-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[3-amino-1-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid
• PubChem CID: 174106422
• Molecular Formula: C18H18B2N4O9
• Molecular Weight: 455.99 g/mol
• Exact Mass: 456.13
• IUPAC Name: [3-[[3-amino-1-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid
• SMILES: NCC(NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C(=O)NC(=O)c1ccc2c(c1)B(O)OC2
• InChI: InChI=1S/C18H18B2N4O9/c21-7-15(22-17(26)11-3-12(19(28)29)6-13(4-11)24(31)32)18(27)23-16(25)9-1-2-10-8-33-20(30)14(10)5-9/h1-6,15,28-30H,7-8,21H2,(H,22,26)(H,23,25,27)
• InChIKey: OFTZSRSZALCSKO-UHFFFAOYSA-N
• XLogP: -3.49
• TPSA: 214.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.99
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-amino-1-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid?

The IUPAC name of [3-[[3-amino-1-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid (CID 174106422) is [3-[[3-amino-1-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid.

What is the SMILES notation for [3-[[3-amino-1-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid?

The canonical SMILES for [3-[[3-amino-1-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid is NCC(NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C(=O)NC(=O)c1ccc2c(c1)B(O)OC2.

What is the InChIKey of [3-[[3-amino-1-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid?

The InChIKey is OFTZSRSZALCSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18B2N4O9/c21-7-15(22-17(26)11-3-12(19(28)29)6-13(4-11)24(31)32)18(27)23-16(25)9-1-2-10-8-33-20(30)14(10)5-9/h1-6,15,28-30H,7-8,21H2,(H,22,26)(H,23,25,27).

What are the key properties of [3-[[3-amino-1-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid?

[3-[[3-amino-1-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid has a molecular weight of 455.99 g/mol, XLogP of -3.49, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-amino-1-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid is sourced from PubChem (CID 174106422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).