3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid

C22H37NO14 — CID 175828020

About 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid (PubChem CID 175828020) has the molecular formula C22H37NO14 and a molecular weight of 539.53 g/mol. Its IUPAC name is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid
• PubChem CID: 175828020
• Molecular Formula: C22H37NO14
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.22
• IUPAC Name: 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid
• SMILES: COC(=O)CCOCCOCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
• InChI: InChI=1S/C22H37NO14/c1-32-21(31)6-11-34-13-12-33-7-2-17(24)23-22(14-35-8-3-18(25)26,15-36-9-4-19(27)28)16-37-10-5-20(29)30/h2-16H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
• InChIKey: WARGMLZPLOKSHJ-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 213.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid?

The IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid (CID 175828020) is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid.

What is the SMILES notation for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid?

The canonical SMILES for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid is COC(=O)CCOCCOCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.

What is the InChIKey of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid?

The InChIKey is WARGMLZPLOKSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO14/c1-32-21(31)6-11-34-13-12-33-7-2-17(24)23-22(14-35-8-3-18(25)26,15-36-9-4-19(27)28)16-37-10-5-20(29)30/h2-16H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30).

What are the key properties of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid?

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid has a molecular weight of 539.53 g/mol, XLogP of -0.70, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid is sourced from PubChem (CID 175828020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).