3-[[2-[1,3-bis[2-(2-aminoethoxy)ethoxy]propoxy]acetyl]amino]propanoic acid

C16H33N3O8 — CID 91357782

About 3-[[2-[1,3-bis[2-(2-aminoethoxy)ethoxy]propoxy]acetyl]amino]propanoic acid

3-[[2-[1,3-bis[2-(2-aminoethoxy)ethoxy]propoxy]acetyl]amino]propanoic acid (PubChem CID 91357782) has the molecular formula C16H33N3O8 and a molecular weight of 395.45 g/mol. Its IUPAC name is 3-[[2-[1,3-bis[2-(2-aminoethoxy)ethoxy]propoxy]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[1,3-bis[2-(2-aminoethoxy)ethoxy]propoxy]acetyl]amino]propanoic acid
• PubChem CID: 91357782
• Molecular Formula: C16H33N3O8
• Molecular Weight: 395.45 g/mol
• Exact Mass: 395.23
• IUPAC Name: 3-[[2-[1,3-bis[2-(2-aminoethoxy)ethoxy]propoxy]acetyl]amino]propanoic acid
• SMILES: NCCOCCOCCC(OCCOCCN)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C16H33N3O8/c17-3-7-24-10-9-23-6-2-16(26-12-11-25-8-4-18)27-13-14(20)19-5-1-15(21)22/h16H,1-13,17-18H2,(H,19,20)(H,21,22)
• InChIKey: BXBCRWCLXROWFL-UHFFFAOYSA-N
• XLogP: -1.71
• TPSA: 164.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.45
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1,3-bis[2-(2-aminoethoxy)ethoxy]propoxy]acetyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[1,3-bis[2-(2-aminoethoxy)ethoxy]propoxy]acetyl]amino]propanoic acid (CID 91357782) is 3-[[2-[1,3-bis[2-(2-aminoethoxy)ethoxy]propoxy]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[1,3-bis[2-(2-aminoethoxy)ethoxy]propoxy]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[1,3-bis[2-(2-aminoethoxy)ethoxy]propoxy]acetyl]amino]propanoic acid is NCCOCCOCCC(OCCOCCN)OCC(=O)NCCC(=O)O.

What is the InChIKey of 3-[[2-[1,3-bis[2-(2-aminoethoxy)ethoxy]propoxy]acetyl]amino]propanoic acid?

The InChIKey is BXBCRWCLXROWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O8/c17-3-7-24-10-9-23-6-2-16(26-12-11-25-8-4-18)27-13-14(20)19-5-1-15(21)22/h16H,1-13,17-18H2,(H,19,20)(H,21,22).

What are the key properties of 3-[[2-[1,3-bis[2-(2-aminoethoxy)ethoxy]propoxy]acetyl]amino]propanoic acid?

3-[[2-[1,3-bis[2-(2-aminoethoxy)ethoxy]propoxy]acetyl]amino]propanoic acid has a molecular weight of 395.45 g/mol, XLogP of -1.71, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1,3-bis[2-(2-aminoethoxy)ethoxy]propoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 91357782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).