About [(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
[(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate (PubChem CID 46222294) has the molecular formula C29H31NO7S2
and a molecular weight of 569.70 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | [(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate |
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| PubChem CID | 46222294 |
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| Molecular Formula | C29H31NO7S2 |
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| Molecular Weight | 569.70 g/mol |
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| Exact Mass | 569.15 |
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| IUPAC Name | [(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate |
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| SMILES | Cc1ccc(S(=O)(=O)OC[C@H](Cc2ccccc2)N(C[C@@H](O)c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1 |
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| InChI | InChI=1S/C29H31NO7S2/c1-22-10-14-26(15-11-22)38(32,33)30(20-28(31)29-9-6-18-36-29)25(19-24-7-4-3-5-8-24)21-37-39(34,35)27-16-12-23(2)13-17-27/h3-18,25,28,31H,19-21H2,1-2H3/t25-,28+/m0/s1 |
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| InChIKey | PAHMJXYQNRUGOC-LBNVMWSVSA-N |
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| XLogP | 4.64 |
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| TPSA | 114.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 569.70 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate (CID 46222294) is [(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](Cc2ccccc2)N(C[C@@H](O)c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate?
The InChIKey is PAHMJXYQNRUGOC-LBNVMWSVSA-N. The full InChI is InChI=1S/C29H31NO7S2/c1-22-10-14-26(15-11-22)38(32,33)30(20-28(31)29-9-6-18-36-29)25(19-24-7-4-3-5-8-24)21-37-39(34,35)27-16-12-23(2)13-17-27/h3-18,25,28,31H,19-21H2,1-2H3/t25-,28+/m0/s1.
What are the key properties of [(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate?
[(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate has a molecular weight of 569.70 g/mol, XLogP of 4.64, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 46222294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).