aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid

C22H39N3O8P2 — CID 87256095

About aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid

aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid (PubChem CID 87256095) has the molecular formula C22H39N3O8P2 and a molecular weight of 535.52 g/mol. Its IUPAC name is aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 87256095
• Molecular Formula: C22H39N3O8P2
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.22
• IUPAC Name: aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OCc1cc(C(=O)O)cc(C(=O)O)c1.CCCC.NP(O)O
• InChI: InChI=1S/C18H25N2O6P.C4H10.H4NO2P/c1-12(2)20(13(3)4)27(25-7-5-6-19)26-11-14-8-15(17(21)22)10-16(9-14)18(23)24;1-3-4-2;1-4(2)3/h8-10,12-13H,5,7,11H2,1-4H3,(H,21,22)(H,23,24);3-4H2,1-2H3;2-3H,1H2
• InChIKey: ZGZKXPYAGXNUJN-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 186.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid (CID 87256095) is aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid is CC(C)N(C(C)C)P(OCCC#N)OCc1cc(C(=O)O)cc(C(=O)O)c1.CCCC.NP(O)O.

What is the InChIKey of aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid?

The InChIKey is ZGZKXPYAGXNUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N2O6P.C4H10.H4NO2P/c1-12(2)20(13(3)4)27(25-7-5-6-19)26-11-14-8-15(17(21)22)10-16(9-14)18(23)24;1-3-4-2;1-4(2)3/h8-10,12-13H,5,7,11H2,1-4H3,(H,21,22)(H,23,24);3-4H2,1-2H3;2-3H,1H2.

What are the key properties of aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid?

aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid has a molecular weight of 535.52 g/mol, XLogP of 4.84, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 87256095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).