3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid

C22H43N5O5 — CID 170919495

About 3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid

3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid (PubChem CID 170919495) has the molecular formula C22H43N5O5 and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid
• PubChem CID: 170919495
• Molecular Formula: C22H43N5O5
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.33
• IUPAC Name: 3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)NCCOCCN1CCN(CCN2CCN(CCC(=O)O)CC2)CC1
• InChI: InChI=1S/C22H43N5O5/c1-22(2,3)32-21(30)23-5-18-31-19-17-27-15-13-26(14-16-27)12-11-25-9-7-24(8-10-25)6-4-20(28)29/h4-19H2,1-3H3,(H,23,30)(H,28,29)
• InChIKey: MVDFAIWAGDTKSD-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 97.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid (CID 170919495) is 3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid is CC(C)(C)OC(=O)NCCOCCN1CCN(CCN2CCN(CCC(=O)O)CC2)CC1.

What is the InChIKey of 3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid?

The InChIKey is MVDFAIWAGDTKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O5/c1-22(2,3)32-21(30)23-5-18-31-19-17-27-15-13-26(14-16-27)12-11-25-9-7-24(8-10-25)6-4-20(28)29/h4-19H2,1-3H3,(H,23,30)(H,28,29).

What are the key properties of 3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid?

3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 457.62 g/mol, XLogP of 0.24, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 170919495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).