4-[2,3-bis(2-methoxyethoxy)propoxycarbonylamino]butoxy-methylphosphinic acid

C15H32NO9P — CID 59728810

About 4-[2,3-bis(2-methoxyethoxy)propoxycarbonylamino]butoxy-methylphosphinic acid

4-[2,3-bis(2-methoxyethoxy)propoxycarbonylamino]butoxy-methylphosphinic acid (PubChem CID 59728810) has the molecular formula C15H32NO9P and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-[2,3-bis(2-methoxyethoxy)propoxycarbonylamino]butoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: 4-[2,3-bis(2-methoxyethoxy)propoxycarbonylamino]butoxy-methylphosphinic acid
• PubChem CID: 59728810
• Molecular Formula: C15H32NO9P
• Molecular Weight: 401.39 g/mol
• Exact Mass: 401.18
• IUPAC Name: 4-[2,3-bis(2-methoxyethoxy)propoxycarbonylamino]butoxy-methylphosphinic acid
• SMILES: COCCOCC(COC(=O)NCCCCOP(C)(=O)O)OCCOC
• InChI: InChI=1S/C15H32NO9P/c1-20-8-10-22-12-14(23-11-9-21-2)13-24-15(17)16-6-4-5-7-25-26(3,18)19/h14H,4-13H2,1-3H3,(H,16,17)(H,18,19)
• InChIKey: ZEVGNSQTQYMAAO-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 121.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.39
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis(2-methoxyethoxy)propoxycarbonylamino]butoxy-methylphosphinic acid?

The IUPAC name of 4-[2,3-bis(2-methoxyethoxy)propoxycarbonylamino]butoxy-methylphosphinic acid (CID 59728810) is 4-[2,3-bis(2-methoxyethoxy)propoxycarbonylamino]butoxy-methylphosphinic acid.

What is the SMILES notation for 4-[2,3-bis(2-methoxyethoxy)propoxycarbonylamino]butoxy-methylphosphinic acid?

The canonical SMILES for 4-[2,3-bis(2-methoxyethoxy)propoxycarbonylamino]butoxy-methylphosphinic acid is COCCOCC(COC(=O)NCCCCOP(C)(=O)O)OCCOC.

What is the InChIKey of 4-[2,3-bis(2-methoxyethoxy)propoxycarbonylamino]butoxy-methylphosphinic acid?

The InChIKey is ZEVGNSQTQYMAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32NO9P/c1-20-8-10-22-12-14(23-11-9-21-2)13-24-15(17)16-6-4-5-7-25-26(3,18)19/h14H,4-13H2,1-3H3,(H,16,17)(H,18,19).

What are the key properties of 4-[2,3-bis(2-methoxyethoxy)propoxycarbonylamino]butoxy-methylphosphinic acid?

4-[2,3-bis(2-methoxyethoxy)propoxycarbonylamino]butoxy-methylphosphinic acid has a molecular weight of 401.39 g/mol, XLogP of 1.02, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-bis(2-methoxyethoxy)propoxycarbonylamino]butoxy-methylphosphinic acid is sourced from PubChem (CID 59728810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).