About tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate
tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 70328647) has the molecular formula C30H44FN3O5S
and a molecular weight of 577.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate |
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| PubChem CID | 70328647 |
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| Molecular Formula | C30H44FN3O5S |
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| Molecular Weight | 577.76 g/mol |
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| Exact Mass | 577.30 |
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| IUPAC Name | tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate |
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| SMILES | CCCCCOc1cc(F)cc(C[C@H](N)C[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2C(=O)OC(C)(C)C)c1 |
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| InChI | InChI=1S/C30H44FN3O5S/c1-6-7-8-14-38-27-18-23(16-24(31)19-27)17-25(32)20-26-21-33(12-13-34(26)29(35)39-30(3,4)5)40(36,37)28-11-9-10-22(2)15-28/h9-11,15-16,18-19,25-26H,6-8,12-14,17,20-21,32H2,1-5H3/t25-,26-/m0/s1 |
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| InChIKey | PDQOURXXTBHFAK-UIOOFZCWSA-N |
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| XLogP | 5.27 |
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| TPSA | 102.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.76 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate (CID 70328647) is tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate is CCCCCOc1cc(F)cc(C[C@H](N)C[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is PDQOURXXTBHFAK-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H44FN3O5S/c1-6-7-8-14-38-27-18-23(16-24(31)19-27)17-25(32)20-26-21-33(12-13-34(26)29(35)39-30(3,4)5)40(36,37)28-11-9-10-22(2)15-28/h9-11,15-16,18-19,25-26H,6-8,12-14,17,20-21,32H2,1-5H3/t25-,26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate?
tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 577.76 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 70328647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).