4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid

C25H44N2O9 — CID 118109504

About 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid (PubChem CID 118109504) has the molecular formula C25H44N2O9 and a molecular weight of 516.63 g/mol. Its IUPAC name is 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 118109504
• Molecular Formula: C25H44N2O9
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.30
• IUPAC Name: 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)(C)OC(=O)CCOCCOCCN(C(=O)CCC(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C25H44N2O9/c1-24(2,3)35-22(31)11-15-33-17-18-34-16-14-27(20(28)7-8-21(29)30)19-9-12-26(13-10-19)23(32)36-25(4,5)6/h19H,7-18H2,1-6H3,(H,29,30)
• InChIKey: UDCIEWGRNSBMEW-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 131.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
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 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid (CID 118109504) is 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid is CC(C)(C)OC(=O)CCOCCOCCN(C(=O)CCC(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid?

The InChIKey is UDCIEWGRNSBMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O9/c1-24(2,3)35-22(31)11-15-33-17-18-34-16-14-27(20(28)7-8-21(29)30)19-9-12-26(13-10-19)23(32)36-25(4,5)6/h19H,7-18H2,1-6H3,(H,29,30).

What are the key properties of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid?

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid has a molecular weight of 516.63 g/mol, XLogP of 2.84, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118109504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).