About 2-[3-[2-[2-[2-[2-[(2-butoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanedioic acid
2-[3-[2-[2-[2-[2-[(2-butoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanedioic acid (PubChem CID 89432051) has the molecular formula C27H48N2O13
and a molecular weight of 608.68 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[(2-butoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanedioic acid.
Molecular Properties
| Compound Name | 2-[3-[2-[2-[2-[2-[(2-butoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanedioic acid |
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| PubChem CID | 89432051 |
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| Molecular Formula | C27H48N2O13 |
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| Molecular Weight | 608.68 g/mol |
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| Exact Mass | 608.32 |
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| IUPAC Name | 2-[3-[2-[2-[2-[2-[(2-butoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanedioic acid |
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| SMILES | CCCCOC(=O)CN(CCOCCOCCOCCOCCC(=O)NC(CC(=O)O)C(=O)O)CC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C27H48N2O13/c1-5-6-9-41-24(33)19-29(20-25(34)42-27(2,3)4)8-11-38-13-15-40-17-16-39-14-12-37-10-7-22(30)28-21(26(35)36)18-23(31)32/h21H,5-20H2,1-4H3,(H,28,30)(H,31,32)(H,35,36) |
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| InChIKey | KVFNCUBJNQBVCF-UHFFFAOYSA-N |
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| XLogP | 0.47 |
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| TPSA | 196.46 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 26 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 608.68 |
| LogP ≤ 5 | 0.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 2-[3-[2-[2-[2-[2-[(2-butoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanedioic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[2-[2-[2-[2-[(2-butoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanedioic acid?
The IUPAC name of 2-[3-[2-[2-[2-[2-[(2-butoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanedioic acid (CID 89432051) is 2-[3-[2-[2-[2-[2-[(2-butoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanedioic acid.
What is the SMILES notation for 2-[3-[2-[2-[2-[2-[(2-butoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanedioic acid?
The canonical SMILES for 2-[3-[2-[2-[2-[2-[(2-butoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanedioic acid is CCCCOC(=O)CN(CCOCCOCCOCCOCCC(=O)NC(CC(=O)O)C(=O)O)CC(=O)OC(C)(C)C.
What is the InChIKey of 2-[3-[2-[2-[2-[2-[(2-butoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanedioic acid?
The InChIKey is KVFNCUBJNQBVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O13/c1-5-6-9-41-24(33)19-29(20-25(34)42-27(2,3)4)8-11-38-13-15-40-17-16-39-14-12-37-10-7-22(30)28-21(26(35)36)18-23(31)32/h21H,5-20H2,1-4H3,(H,28,30)(H,31,32)(H,35,36).
What are the key properties of 2-[3-[2-[2-[2-[2-[(2-butoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanedioic acid?
2-[3-[2-[2-[2-[2-[(2-butoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanedioic acid has a molecular weight of 608.68 g/mol, XLogP of 0.47, 26 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[2-[2-[(2-butoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanedioic acid is sourced from PubChem (CID 89432051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).