About (2S)-1-[3-[[3-[(2S)-2-carboxy-4-oxopyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]-4-oxopyrrolidine-2-carboxylic acid
(2S)-1-[3-[[3-[(2S)-2-carboxy-4-oxopyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]-4-oxopyrrolidine-2-carboxylic acid (PubChem CID 12773673) has the molecular formula C16H20N2O8S2
and a molecular weight of 432.48 g/mol. Its IUPAC name is (2S)-1-[3-[[3-[(2S)-2-carboxy-4-oxopyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]-4-oxopyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-1-[3-[[3-[(2S)-2-carboxy-4-oxopyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]-4-oxopyrrolidine-2-carboxylic acid |
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| PubChem CID | 12773673 |
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| Molecular Formula | C16H20N2O8S2 |
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| Molecular Weight | 432.48 g/mol |
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| Exact Mass | 432.07 |
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| IUPAC Name | (2S)-1-[3-[[3-[(2S)-2-carboxy-4-oxopyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]-4-oxopyrrolidine-2-carboxylic acid |
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| SMILES | O=C1C[C@@H](C(=O)O)N(C(=O)CCSSCCC(=O)N2CC(=O)C[C@H]2C(=O)O)C1 |
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| InChI | InChI=1S/C16H20N2O8S2/c19-9-5-11(15(23)24)17(7-9)13(21)1-3-27-28-4-2-14(22)18-8-10(20)6-12(18)16(25)26/h11-12H,1-8H2,(H,23,24)(H,25,26)/t11-,12-/m0/s1 |
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| InChIKey | DWPZWVVHVOSJJA-RYUDHWBXSA-N |
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| XLogP | -0.34 |
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| TPSA | 149.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 28 |
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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 | 432.48 |
| LogP ≤ 5 | -0.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[3-[[3-[(2S)-2-carboxy-4-oxopyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]-4-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[3-[(2S)-2-carboxy-4-oxopyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]-4-oxopyrrolidine-2-carboxylic acid (CID 12773673) is (2S)-1-[3-[[3-[(2S)-2-carboxy-4-oxopyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]-4-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[3-[(2S)-2-carboxy-4-oxopyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]-4-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[3-[(2S)-2-carboxy-4-oxopyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]-4-oxopyrrolidine-2-carboxylic acid is O=C1C[C@@H](C(=O)O)N(C(=O)CCSSCCC(=O)N2CC(=O)C[C@H]2C(=O)O)C1.
What is the InChIKey of (2S)-1-[3-[[3-[(2S)-2-carboxy-4-oxopyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]-4-oxopyrrolidine-2-carboxylic acid?
The InChIKey is DWPZWVVHVOSJJA-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H20N2O8S2/c19-9-5-11(15(23)24)17(7-9)13(21)1-3-27-28-4-2-14(22)18-8-10(20)6-12(18)16(25)26/h11-12H,1-8H2,(H,23,24)(H,25,26)/t11-,12-/m0/s1.
What are the key properties of (2S)-1-[3-[[3-[(2S)-2-carboxy-4-oxopyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]-4-oxopyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[3-[(2S)-2-carboxy-4-oxopyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]-4-oxopyrrolidine-2-carboxylic acid has a molecular weight of 432.48 g/mol, XLogP of -0.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[3-[(2S)-2-carboxy-4-oxopyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]-4-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12773673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).