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 |
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| PubChem CID | 174154840 |
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| Molecular Formula | C24H39NO14 |
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| Molecular Weight | 565.57 g/mol |
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| Exact Mass | 565.24 |
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| IUPAC Name | 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]propoxy]propanoic acid |
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| SMILES | COC(=O)CCOC1CC(OCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)C1 |
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| 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) |
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| InChIKey | IKDUGOMNEKHMSZ-UHFFFAOYSA-N |
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| XLogP | -0.17 |
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| TPSA | 213.45 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).