About (2R)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide
(2R)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide (PubChem CID 59628218) has the molecular formula C16H30N4O6S
and a molecular weight of 406.51 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide.
Molecular Properties
| Compound Name | (2R)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide |
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| PubChem CID | 59628218 |
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| Molecular Formula | C16H30N4O6S |
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| Molecular Weight | 406.51 g/mol |
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| Exact Mass | 406.19 |
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| IUPAC Name | (2R)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide |
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| SMILES | COCCOCCNC(=O)[C@H](CS)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(C)=O |
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| InChI | InChI=1S/C16H30N4O6S/c1-10(18-12(3)21)14(22)19-11(2)15(23)20-13(9-27)16(24)17-5-6-26-8-7-25-4/h10-11,13,27H,5-9H2,1-4H3,(H,17,24)(H,18,21)(H,19,22)(H,20,23)/t10-,11+,13-/m0/s1 |
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| InChIKey | NUVQZKQINYWHJQ-LOWVWBTDSA-N |
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| XLogP | -1.79 |
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| TPSA | 134.86 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 27 |
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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 | 406.51 |
| LogP ≤ 5 | -1.79 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide?
The IUPAC name of (2R)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide (CID 59628218) is (2R)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide?
The canonical SMILES for (2R)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide is COCCOCCNC(=O)[C@H](CS)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of (2R)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide?
The InChIKey is NUVQZKQINYWHJQ-LOWVWBTDSA-N. The full InChI is InChI=1S/C16H30N4O6S/c1-10(18-12(3)21)14(22)19-11(2)15(23)20-13(9-27)16(24)17-5-6-26-8-7-25-4/h10-11,13,27H,5-9H2,1-4H3,(H,17,24)(H,18,21)(H,19,22)(H,20,23)/t10-,11+,13-/m0/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide?
(2R)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide has a molecular weight of 406.51 g/mol, XLogP of -1.79, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide is sourced from PubChem (CID 59628218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).