[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid

C20H33BN2O6 — CID 66581864

About [4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid

[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid (PubChem CID 66581864) has the molecular formula C20H33BN2O6 and a molecular weight of 408.30 g/mol. Its IUPAC name is [4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid
• PubChem CID: 66581864
• Molecular Formula: C20H33BN2O6
• Molecular Weight: 408.30 g/mol
• Exact Mass: 408.24
• IUPAC Name: [4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid
• SMILES: CC(C)(C)OC(=O)NCCCN(Cc1ccc(B(O)O)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H33BN2O6/c1-19(2,3)28-17(24)22-12-7-13-23(18(25)29-20(4,5)6)14-15-8-10-16(11-9-15)21(26)27/h8-11,26-27H,7,12-14H2,1-6H3,(H,22,24)
• InChIKey: WHLNQBPWAKCTTJ-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.30
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid (CID 66581864) is [4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid is CC(C)(C)OC(=O)NCCCN(Cc1ccc(B(O)O)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of [4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid?

The InChIKey is WHLNQBPWAKCTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BN2O6/c1-19(2,3)28-17(24)22-12-7-13-23(18(25)29-20(4,5)6)14-15-8-10-16(11-9-15)21(26)27/h8-11,26-27H,7,12-14H2,1-6H3,(H,22,24).

What are the key properties of [4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid?

[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid has a molecular weight of 408.30 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 66581864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).