About (2S)-2-[[(2S)-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
(2S)-2-[[(2S)-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid (PubChem CID 12072645) has the molecular formula C17H29N3O6
and a molecular weight of 371.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(2S)-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid |
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| PubChem CID | 12072645 |
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| Molecular Formula | C17H29N3O6 |
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| Molecular Weight | 371.43 g/mol |
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| Exact Mass | 371.21 |
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| IUPAC Name | (2S)-2-[[(2S)-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid |
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| SMILES | C[C@H](NC(=O)[C@H](C)N(C)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)O |
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| InChI | InChI=1S/C17H29N3O6/c1-10(15(23)24)18-13(21)11(2)19(6)14(22)12-8-7-9-20(12)16(25)26-17(3,4)5/h10-12H,7-9H2,1-6H3,(H,18,21)(H,23,24)/t10-,11-,12-/m0/s1 |
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| InChIKey | WZQRQVZTOUEDSV-SRVKXCTJSA-N |
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| XLogP | 0.82 |
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| TPSA | 116.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 26 |
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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 | 371.43 |
| LogP ≤ 5 | 0.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(2S)-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid (CID 12072645) is (2S)-2-[[(2S)-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](C)N(C)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is WZQRQVZTOUEDSV-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H29N3O6/c1-10(15(23)24)18-13(21)11(2)19(6)14(22)12-8-7-9-20(12)16(25)26-17(3,4)5/h10-12H,7-9H2,1-6H3,(H,18,21)(H,23,24)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 371.43 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 12072645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).