ethyl 4-[butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide

C27H53N3O9 — CID 158129479

About ethyl 4-[butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide

ethyl 4-[butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide (PubChem CID 158129479) has the molecular formula C27H53N3O9 and a molecular weight of 563.73 g/mol. Its IUPAC name is ethyl 4-[butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide.

Molecular Properties

• Compound Name: ethyl 4-[butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide
• PubChem CID: 158129479
• Molecular Formula: C27H53N3O9
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.38
• IUPAC Name: ethyl 4-[butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide
• SMILES: CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)CCC(=O)OCC.CNC(=O)CCOCCOCCOC
• InChI: InChI=1S/C18H34N2O5.C9H19NO4/c1-6-8-13-20(15(21)10-11-16(22)24-7-2)14-9-12-19-17(23)25-18(3,4)5;1-10-9(11)3-4-13-7-8-14-6-5-12-2/h6-14H2,1-5H3,(H,19,23);3-8H2,1-2H3,(H,10,11)
• InChIKey: FSPAOTYUMCKWIB-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide?

The IUPAC name of ethyl 4-[butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide (CID 158129479) is ethyl 4-[butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide.

What is the SMILES notation for ethyl 4-[butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide?

The canonical SMILES for ethyl 4-[butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide is CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)CCC(=O)OCC.CNC(=O)CCOCCOCCOC.

What is the InChIKey of ethyl 4-[butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide?

The InChIKey is FSPAOTYUMCKWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O5.C9H19NO4/c1-6-8-13-20(15(21)10-11-16(22)24-7-2)14-9-12-19-17(23)25-18(3,4)5;1-10-9(11)3-4-13-7-8-14-6-5-12-2/h6-14H2,1-5H3,(H,19,23);3-8H2,1-2H3,(H,10,11).

What are the key properties of ethyl 4-[butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide?

ethyl 4-[butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide has a molecular weight of 563.73 g/mol, XLogP of 2.68, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide is sourced from PubChem (CID 158129479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).