About (2S)-1-[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
(2S)-1-[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53321812) has the molecular formula C17H28N4O7
and a molecular weight of 400.43 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-1-[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
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| PubChem CID | 53321812 |
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| Molecular Formula | C17H28N4O7 |
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| Molecular Weight | 400.43 g/mol |
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| Exact Mass | 400.20 |
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| IUPAC Name | (2S)-1-[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
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| SMILES | C[C@H](NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O |
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| InChI | InChI=1S/C17H28N4O7/c1-10(14(24)21-7-5-6-11(21)15(25)26)20-13(23)9-18-12(22)8-19-16(27)28-17(2,3)4/h10-11H,5-9H2,1-4H3,(H,18,22)(H,19,27)(H,20,23)(H,25,26)/t10-,11-/m0/s1 |
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| InChIKey | VYAWVXZFZLWEDU-QWRGUYRKSA-N |
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| XLogP | -0.79 |
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| TPSA | 154.14 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 400.43 |
| LogP ≤ 5 | -0.79 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 53321812) is (2S)-1-[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VYAWVXZFZLWEDU-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H28N4O7/c1-10(14(24)21-7-5-6-11(21)15(25)26)20-13(23)9-18-12(22)8-19-16(27)28-17(2,3)4/h10-11H,5-9H2,1-4H3,(H,18,22)(H,19,27)(H,20,23)(H,25,26)/t10-,11-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 400.43 g/mol, XLogP of -0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53321812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).