About [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride (PubChem CID 25140503) has the molecular formula C31H52ClNO4
and a molecular weight of 538.21 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride.
Molecular Properties
| Compound Name | [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride |
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| PubChem CID | 25140503 |
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| Molecular Formula | C31H52ClNO4 |
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| Molecular Weight | 538.21 g/mol |
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| Exact Mass | 537.36 |
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| IUPAC Name | [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride |
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| SMILES | CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](N)Cc1ccccc1.Cl |
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| InChI | InChI=1S/C31H51NO4.ClH/c1-3-5-7-9-10-11-12-13-17-21-26(24-29-27(30(33)36-29)22-18-8-6-4-2)35-31(34)28(32)23-25-19-15-14-16-20-25;/h14-16,19-20,26-29H,3-13,17-18,21-24,32H2,1-2H3;1H/t26-,27-,28-,29-;/m0./s1 |
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| InChIKey | KQYNUZWCPHLZOC-MROKUPSKSA-N |
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| XLogP | 7.71 |
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| TPSA | 78.62 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.21 |
| LogP ≤ 5 | 7.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride (CID 25140503) is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The canonical SMILES for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride is CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The InChIKey is KQYNUZWCPHLZOC-MROKUPSKSA-N. The full InChI is InChI=1S/C31H51NO4.ClH/c1-3-5-7-9-10-11-12-13-17-21-26(24-29-27(30(33)36-29)22-18-8-6-4-2)35-31(34)28(32)23-25-19-15-14-16-20-25;/h14-16,19-20,26-29H,3-13,17-18,21-24,32H2,1-2H3;1H/t26-,27-,28-,29-;/m0./s1.
What are the key properties of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride?
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride has a molecular weight of 538.21 g/mol, XLogP of 7.71, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 25140503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).