About (6S)-6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione
(6S)-6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione (PubChem CID 54503374) has the molecular formula C28H37NO4S
and a molecular weight of 483.67 g/mol. Its IUPAC name is (6S)-6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione.
Molecular Properties
| Compound Name | (6S)-6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione |
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| PubChem CID | 54503374 |
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| Molecular Formula | C28H37NO4S |
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| Molecular Weight | 483.67 g/mol |
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| Exact Mass | 483.24 |
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| IUPAC Name | (6S)-6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione |
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| SMILES | Cc1cc(SC2C(=O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO |
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| InChI | InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3/t25?,28-/m0/s1 |
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| InChIKey | YDZPKVMVMXBCHP-NMXAJACMSA-N |
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| XLogP | 5.37 |
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| TPSA | 89.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.67 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (6S)-6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione?
The IUPAC name of (6S)-6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione (CID 54503374) is (6S)-6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for (6S)-6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for (6S)-6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione is Cc1cc(SC2C(=O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of (6S)-6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione?
The InChIKey is YDZPKVMVMXBCHP-NMXAJACMSA-N. The full InChI is InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3/t25?,28-/m0/s1.
What are the key properties of (6S)-6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione?
(6S)-6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione has a molecular weight of 483.67 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54503374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).