3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]propoxy]propanoic acid

C24H39NO14 — CID 174154840

About 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]propoxy]propanoic acid

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]propoxy]propanoic acid (PubChem CID 174154840) has the molecular formula C24H39NO14 and a molecular weight of 565.57 g/mol. Its IUPAC name is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]propoxy]propanoic acid
• PubChem CID: 174154840
• Molecular Formula: C24H39NO14
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.24
• IUPAC Name: 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]propoxy]propanoic acid
• SMILES: COC(=O)CCOC1CC(OCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)C1
• InChI: InChI=1S/C24H39NO14/c1-34-23(33)6-11-39-18-12-17(13-18)38-10-2-19(26)25-24(14-35-7-3-20(27)28,15-36-8-4-21(29)30)16-37-9-5-22(31)32/h17-18H,2-16H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
• InChIKey: IKDUGOMNEKHMSZ-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 213.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	-0.17
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-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]propoxy]propanoic acid?

The IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]propoxy]propanoic acid (CID 174154840) is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]propoxy]propanoic acid.

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

The canonical SMILES for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]propoxy]propanoic acid is COC(=O)CCOC1CC(OCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)C1.

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

The InChIKey is IKDUGOMNEKHMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO14/c1-34-23(33)6-11-39-18-12-17(13-18)38-10-2-19(26)25-24(14-35-7-3-20(27)28,15-36-8-4-21(29)30)16-37-9-5-22(31)32/h17-18H,2-16H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32).

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

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]propoxy]propanoic acid has a molecular weight of 565.57 g/mol, XLogP of -0.17, 24 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-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]propoxy]propanoic acid is sourced from PubChem (CID 174154840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).