3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid

C20H30N2O12S — CID 118376471

About 3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid (PubChem CID 118376471) has the molecular formula C20H30N2O12S and a molecular weight of 522.53 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid
• PubChem CID: 118376471
• Molecular Formula: C20H30N2O12S
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.15
• IUPAC Name: 3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid
• SMILES: O=C(O)CCOCCOCCN(CCOCCOCCC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C20H30N2O12S/c23-19(24)5-9-31-13-15-33-11-7-21(8-12-34-16-14-32-10-6-20(25)26)35(29,30)18-4-2-1-3-17(18)22(27)28/h1-4H,5-16H2,(H,23,24)(H,25,26)
• InChIKey: WDLMAAPAQZDIQO-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 192.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid (CID 118376471) is 3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCN(CCOCCOCCC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of 3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid?

The InChIKey is WDLMAAPAQZDIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O12S/c23-19(24)5-9-31-13-15-33-11-7-21(8-12-34-16-14-32-10-6-20(25)26)35(29,30)18-4-2-1-3-17(18)22(27)28/h1-4H,5-16H2,(H,23,24)(H,25,26).

What are the key properties of 3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid has a molecular weight of 522.53 g/mol, XLogP of 0.60, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 118376471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).