About 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid
2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid (PubChem CID 88686568) has the molecular formula C15H25N3O10S
and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid.
Molecular Properties
| Compound Name | 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid |
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| PubChem CID | 88686568 |
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| Molecular Formula | C15H25N3O10S |
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| Molecular Weight | 439.44 g/mol |
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| Exact Mass | 439.13 |
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| IUPAC Name | 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid |
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| SMILES | C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)OC(=O)[C@@H]1CCCN1CC(=O)O.O=S(=O)(O)O |
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| InChI | InChI=1S/C15H23N3O6.H2O4S/c1-9(17-13(21)10-4-2-6-16-10)14(22)24-15(23)11-5-3-7-18(11)8-12(19)20;1-5(2,3)4/h9-11,16H,2-8H2,1H3,(H,17,21)(H,19,20);(H2,1,2,3,4)/t9-,10-,11-;/m0./s1 |
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| InChIKey | YCNPNPMEOZXFBV-AELSBENASA-N |
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| XLogP | -1.79 |
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| TPSA | 199.64 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 439.44 |
| LogP ≤ 5 | -1.79 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid?
The IUPAC name of 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid (CID 88686568) is 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid.
What is the SMILES notation for 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid?
The canonical SMILES for 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid is C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)OC(=O)[C@@H]1CCCN1CC(=O)O.O=S(=O)(O)O.
What is the InChIKey of 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid?
The InChIKey is YCNPNPMEOZXFBV-AELSBENASA-N. The full InChI is InChI=1S/C15H23N3O6.H2O4S/c1-9(17-13(21)10-4-2-6-16-10)14(22)24-15(23)11-5-3-7-18(11)8-12(19)20;1-5(2,3)4/h9-11,16H,2-8H2,1H3,(H,17,21)(H,19,20);(H2,1,2,3,4)/t9-,10-,11-;/m0./s1.
What are the key properties of 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid?
2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid has a molecular weight of 439.44 g/mol, XLogP of -1.79, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid is sourced from PubChem (CID 88686568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).