11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid

C25H45N3O10 — CID 171747730

About 11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid

11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid (PubChem CID 171747730) has the molecular formula C25H45N3O10 and a molecular weight of 547.65 g/mol. Its IUPAC name is 11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid.

Molecular Properties

• Compound Name: 11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
• PubChem CID: 171747730
• Molecular Formula: C25H45N3O10
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.31
• IUPAC Name: 11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
• SMILES: CCOCC(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCC(=O)NCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C25H45N3O10/c1-2-36-19-22(30)28-20(17-24(33)34)25(35)27-13-14-37-15-16-38-18-21(29)26-12-10-8-6-4-3-5-7-9-11-23(31)32/h20H,2-19H2,1H3,(H,26,29)(H,27,35)(H,28,30)(H,31,32)(H,33,34)/t20-/m0/s1
• InChIKey: WVZCDUUUCOGAQC-FQEVSTJZSA-N
• XLogP: 0.84
• TPSA: 189.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	5
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 11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid?

The IUPAC name of 11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid (CID 171747730) is 11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid.

What is the SMILES notation for 11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid?

The canonical SMILES for 11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid is CCOCC(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCC(=O)NCCCCCCCCCCC(=O)O.

What is the InChIKey of 11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid?

The InChIKey is WVZCDUUUCOGAQC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H45N3O10/c1-2-36-19-22(30)28-20(17-24(33)34)25(35)27-13-14-37-15-16-38-18-21(29)26-12-10-8-6-4-3-5-7-9-11-23(31)32/h20H,2-19H2,1H3,(H,26,29)(H,27,35)(H,28,30)(H,31,32)(H,33,34)/t20-/m0/s1.

What are the key properties of 11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid?

11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid has a molecular weight of 547.65 g/mol, XLogP of 0.84, 26 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid is sourced from PubChem (CID 171747730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).