4-[2-[2-[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C20H33F3N2O12 — CID 175787430

About 4-[2-[2-[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

4-[2-[2-[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175787430) has the molecular formula C20H33F3N2O12 and a molecular weight of 550.48 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 175787430
• Molecular Formula: C20H33F3N2O12
• Molecular Weight: 550.48 g/mol
• Exact Mass: 550.20
• IUPAC Name: 4-[2-[2-[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)CCC(=O)NCCOCCOCCOCCOCCNC(=O)CCC(=O)O
• InChI: InChI=1S/C18H32N2O10.C2HF3O2/c21-15(1-3-17(23)24)19-5-7-27-9-11-29-13-14-30-12-10-28-8-6-20-16(22)2-4-18(25)26;3-2(4,5)1(6)7/h1-14H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26);(H,6,7)
• InChIKey: ASYOUBNINODNIP-UHFFFAOYSA-N
• XLogP: -0.35
• TPSA: 207.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.48
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	5
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 4-[2-[2-[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-[2-[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 175787430) is 4-[2-[2-[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-[2-[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-[2-[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCC(=O)NCCOCCOCCOCCOCCNC(=O)CCC(=O)O.

What is the InChIKey of 4-[2-[2-[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ASYOUBNINODNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O10.C2HF3O2/c21-15(1-3-17(23)24)19-5-7-27-9-11-29-13-14-30-12-10-28-8-6-20-16(22)2-4-18(25)26;3-2(4,5)1(6)7/h1-14H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26);(H,6,7).

What are the key properties of 4-[2-[2-[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

4-[2-[2-[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 550.48 g/mol, XLogP of -0.35, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175787430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).