About 2-amino-3-[2,5-dioxo-1-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid
2-amino-3-[2,5-dioxo-1-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 138630639) has the molecular formula C19H31N5O7S
and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-amino-3-[2,5-dioxo-1-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid.
Molecular Properties
| Compound Name | 2-amino-3-[2,5-dioxo-1-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid |
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| PubChem CID | 138630639 |
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| Molecular Formula | C19H31N5O7S |
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| Molecular Weight | 473.55 g/mol |
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| Exact Mass | 473.19 |
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| IUPAC Name | 2-amino-3-[2,5-dioxo-1-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid |
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| SMILES | CCCOCCOCCOCCn1cc(CN2C(=O)CC(SCC(N)C(=O)O)C2=O)nn1 |
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| InChI | InChI=1S/C19H31N5O7S/c1-2-4-29-6-8-31-9-7-30-5-3-23-11-14(21-22-23)12-24-17(25)10-16(18(24)26)32-13-15(20)19(27)28/h11,15-16H,2-10,12-13,20H2,1H3,(H,27,28) |
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| InChIKey | FWPLCHJPMVSEPI-UHFFFAOYSA-N |
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| XLogP | -0.49 |
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| TPSA | 159.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 473.55 |
| LogP ≤ 5 | -0.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-3-[2,5-dioxo-1-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2,5-dioxo-1-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid (CID 138630639) is 2-amino-3-[2,5-dioxo-1-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2,5-dioxo-1-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2,5-dioxo-1-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid is CCCOCCOCCOCCn1cc(CN2C(=O)CC(SCC(N)C(=O)O)C2=O)nn1.
What is the InChIKey of 2-amino-3-[2,5-dioxo-1-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is FWPLCHJPMVSEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O7S/c1-2-4-29-6-8-31-9-7-30-5-3-23-11-14(21-22-23)12-24-17(25)10-16(18(24)26)32-13-15(20)19(27)28/h11,15-16H,2-10,12-13,20H2,1H3,(H,27,28).
What are the key properties of 2-amino-3-[2,5-dioxo-1-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
2-amino-3-[2,5-dioxo-1-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 473.55 g/mol, XLogP of -0.49, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2,5-dioxo-1-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 138630639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).