3-[2-[2-[3-[2-[2-[3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoylamino]ethylamino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid

C24H45N3O11 — CID 170353848

About 3-[2-[2-[3-[2-[2-[3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoylamino]ethylamino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[3-[2-[2-[3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoylamino]ethylamino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 170353848) has the molecular formula C24H45N3O11 and a molecular weight of 551.63 g/mol. Its IUPAC name is 3-[2-[2-[3-[2-[2-[3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoylamino]ethylamino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[3-[2-[2-[3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoylamino]ethylamino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 170353848
• Molecular Formula: C24H45N3O11
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.31
• IUPAC Name: 3-[2-[2-[3-[2-[2-[3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoylamino]ethylamino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CCOC(=O)CCOCCOCCC(=O)NCCNCCNC(=O)CCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C24H45N3O11/c1-2-38-24(32)6-14-36-16-15-33-11-3-21(28)26-9-7-25-8-10-27-22(29)4-12-34-17-19-37-20-18-35-13-5-23(30)31/h25H,2-20H2,1H3,(H,26,28)(H,27,29)(H,30,31)
• InChIKey: WMDQFZWZXXZNNN-UHFFFAOYSA-N
• XLogP: -0.90
• TPSA: 179.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-[2-[2-[3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoylamino]ethylamino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[3-[2-[2-[3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoylamino]ethylamino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid (CID 170353848) is 3-[2-[2-[3-[2-[2-[3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoylamino]ethylamino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[3-[2-[2-[3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoylamino]ethylamino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[3-[2-[2-[3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoylamino]ethylamino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid is CCOC(=O)CCOCCOCCC(=O)NCCNCCNC(=O)CCOCCOCCOCCC(=O)O.

What is the InChIKey of 3-[2-[2-[3-[2-[2-[3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoylamino]ethylamino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is WMDQFZWZXXZNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N3O11/c1-2-38-24(32)6-14-36-16-15-33-11-3-21(28)26-9-7-25-8-10-27-22(29)4-12-34-17-19-37-20-18-35-13-5-23(30)31/h25H,2-20H2,1H3,(H,26,28)(H,27,29)(H,30,31).

What are the key properties of 3-[2-[2-[3-[2-[2-[3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoylamino]ethylamino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[3-[2-[2-[3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoylamino]ethylamino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 551.63 g/mol, XLogP of -0.90, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[3-[2-[2-[3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoylamino]ethylamino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 170353848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).