About (2S)-2-[[(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid
(2S)-2-[[(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid (PubChem CID 164671309) has the molecular formula C17H27N3O6
and a molecular weight of 369.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid |
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| PubChem CID | 164671309 |
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| Molecular Formula | C17H27N3O6 |
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| Molecular Weight | 369.42 g/mol |
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| Exact Mass | 369.19 |
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| IUPAC Name | (2S)-2-[[(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid |
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| SMILES | C=C(C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](COC(=O)C(=C)C)C(=O)O |
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| InChI | InChI=1S/C17H27N3O6/c1-10(2)14(21)19-8-6-5-7-12(18)15(22)20-13(16(23)24)9-26-17(25)11(3)4/h12-13H,1,3,5-9,18H2,2,4H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1 |
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| InChIKey | ALEQZARMPUKJHC-STQMWFEESA-N |
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| XLogP | -0.14 |
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| TPSA | 147.82 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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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 | 369.42 |
| LogP ≤ 5 | -0.14 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid (CID 164671309) is (2S)-2-[[(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid is C=C(C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](COC(=O)C(=C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
The InChIKey is ALEQZARMPUKJHC-STQMWFEESA-N. The full InChI is InChI=1S/C17H27N3O6/c1-10(2)14(21)19-8-6-5-7-12(18)15(22)20-13(16(23)24)9-26-17(25)11(3)4/h12-13H,1,3,5-9,18H2,2,4H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
(2S)-2-[[(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid has a molecular weight of 369.42 g/mol, XLogP of -0.14, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid is sourced from PubChem (CID 164671309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).