3-[[2-[1,3-bis[2-[2-[[2-hydroxy-1-[2-(2-methoxyethoxy)ethoxy]ethylidene]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoic acid

C30H57N3O16 — CID 91243762

About 3-[[2-[1,3-bis[2-[2-[[2-hydroxy-1-[2-(2-methoxyethoxy)ethoxy]ethylidene]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoic acid

3-[[2-[1,3-bis[2-[2-[[2-hydroxy-1-[2-(2-methoxyethoxy)ethoxy]ethylidene]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoic acid (PubChem CID 91243762) has the molecular formula C30H57N3O16 and a molecular weight of 715.79 g/mol. Its IUPAC name is 3-[[2-[1,3-bis[2-[2-[[2-hydroxy-1-[2-(2-methoxyethoxy)ethoxy]ethylidene]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[1,3-bis[2-[2-[[2-hydroxy-1-[2-(2-methoxyethoxy)ethoxy]ethylidene]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoic acid
• PubChem CID: 91243762
• Molecular Formula: C30H57N3O16
• Molecular Weight: 715.79 g/mol
• Exact Mass: 715.37
• IUPAC Name: 3-[[2-[1,3-bis[2-[2-[[2-hydroxy-1-[2-(2-methoxyethoxy)ethoxy]ethylidene]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoic acid
• SMILES: COCCOCCO/C(CO)=N/CCOCCOCC(COCCOCC/N=C(\CO)OCCOCCOC)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C30H57N3O16/c1-39-9-11-43-17-19-47-28(21-34)32-5-7-41-13-15-45-23-26(49-25-27(36)31-4-3-30(37)38)24-46-16-14-42-8-6-33-29(22-35)48-20-18-44-12-10-40-2/h26,34-35H,3-25H2,1-2H3,(H,31,36)(H,37,38)/b32-28+,33-29+
• InChIKey: HXRIMASTRZJVHK-NUOLXNBNSA-N
• XLogP: -1.83
• TPSA: 233.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.79
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1,3-bis[2-[2-[[2-hydroxy-1-[2-(2-methoxyethoxy)ethoxy]ethylidene]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[1,3-bis[2-[2-[[2-hydroxy-1-[2-(2-methoxyethoxy)ethoxy]ethylidene]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoic acid (CID 91243762) is 3-[[2-[1,3-bis[2-[2-[[2-hydroxy-1-[2-(2-methoxyethoxy)ethoxy]ethylidene]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[1,3-bis[2-[2-[[2-hydroxy-1-[2-(2-methoxyethoxy)ethoxy]ethylidene]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[1,3-bis[2-[2-[[2-hydroxy-1-[2-(2-methoxyethoxy)ethoxy]ethylidene]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoic acid is COCCOCCO/C(CO)=N/CCOCCOCC(COCCOCC/N=C(\CO)OCCOCCOC)OCC(=O)NCCC(=O)O.

What is the InChIKey of 3-[[2-[1,3-bis[2-[2-[[2-hydroxy-1-[2-(2-methoxyethoxy)ethoxy]ethylidene]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoic acid?

The InChIKey is HXRIMASTRZJVHK-NUOLXNBNSA-N. The full InChI is InChI=1S/C30H57N3O16/c1-39-9-11-43-17-19-47-28(21-34)32-5-7-41-13-15-45-23-26(49-25-27(36)31-4-3-30(37)38)24-46-16-14-42-8-6-33-29(22-35)48-20-18-44-12-10-40-2/h26,34-35H,3-25H2,1-2H3,(H,31,36)(H,37,38)/b32-28+,33-29+.

What are the key properties of 3-[[2-[1,3-bis[2-[2-[[2-hydroxy-1-[2-(2-methoxyethoxy)ethoxy]ethylidene]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoic acid?

3-[[2-[1,3-bis[2-[2-[[2-hydroxy-1-[2-(2-methoxyethoxy)ethoxy]ethylidene]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoic acid has a molecular weight of 715.79 g/mol, XLogP of -1.83, 36 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1,3-bis[2-[2-[[2-hydroxy-1-[2-(2-methoxyethoxy)ethoxy]ethylidene]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 91243762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).