About 2-[4-[bis(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenyl]sulfanyl-2-methylpropanoic acid;ethane;2-methylbut-2-ene
2-[4-[bis(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenyl]sulfanyl-2-methylpropanoic acid;ethane;2-methylbut-2-ene (PubChem CID 145351263) has the molecular formula C28H50N2O2S
and a molecular weight of 478.79 g/mol. Its IUPAC name is 2-[4-[bis(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenyl]sulfanyl-2-methylpropanoic acid;ethane;2-methylbut-2-ene.
Molecular Properties
| Compound Name | 2-[4-[bis(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenyl]sulfanyl-2-methylpropanoic acid;ethane;2-methylbut-2-ene |
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| PubChem CID | 145351263 |
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| Molecular Formula | C28H50N2O2S |
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| Molecular Weight | 478.79 g/mol |
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| Exact Mass | 478.36 |
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| IUPAC Name | 2-[4-[bis(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenyl]sulfanyl-2-methylpropanoic acid;ethane;2-methylbut-2-ene |
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| SMILES | C=C(C)Nc1cc(SC(C)(C)C(=O)O)ccc1N(CC(C)C)CC(C)C.CC.CC=C(C)C |
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| InChI | InChI=1S/C21H34N2O2S.C5H10.C2H6/c1-14(2)12-23(13-15(3)4)19-10-9-17(11-18(19)22-16(5)6)26-21(7,8)20(24)25;1-4-5(2)3;1-2/h9-11,14-15,22H,5,12-13H2,1-4,6-8H3,(H,24,25);4H,1-3H3;1-2H3 |
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| InChIKey | RSTFHTRFXOJMMV-UHFFFAOYSA-N |
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| XLogP | 8.70 |
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| TPSA | 52.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 478.79 |
| LogP ≤ 5 | 8.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenyl]sulfanyl-2-methylpropanoic acid;ethane;2-methylbut-2-ene?
The IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenyl]sulfanyl-2-methylpropanoic acid;ethane;2-methylbut-2-ene (CID 145351263) is 2-[4-[bis(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenyl]sulfanyl-2-methylpropanoic acid;ethane;2-methylbut-2-ene.
What is the SMILES notation for 2-[4-[bis(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenyl]sulfanyl-2-methylpropanoic acid;ethane;2-methylbut-2-ene?
The canonical SMILES for 2-[4-[bis(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenyl]sulfanyl-2-methylpropanoic acid;ethane;2-methylbut-2-ene is C=C(C)Nc1cc(SC(C)(C)C(=O)O)ccc1N(CC(C)C)CC(C)C.CC.CC=C(C)C.
What is the InChIKey of 2-[4-[bis(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenyl]sulfanyl-2-methylpropanoic acid;ethane;2-methylbut-2-ene?
The InChIKey is RSTFHTRFXOJMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2S.C5H10.C2H6/c1-14(2)12-23(13-15(3)4)19-10-9-17(11-18(19)22-16(5)6)26-21(7,8)20(24)25;1-4-5(2)3;1-2/h9-11,14-15,22H,5,12-13H2,1-4,6-8H3,(H,24,25);4H,1-3H3;1-2H3.
What are the key properties of 2-[4-[bis(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenyl]sulfanyl-2-methylpropanoic acid;ethane;2-methylbut-2-ene?
2-[4-[bis(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenyl]sulfanyl-2-methylpropanoic acid;ethane;2-methylbut-2-ene has a molecular weight of 478.79 g/mol, XLogP of 8.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenyl]sulfanyl-2-methylpropanoic acid;ethane;2-methylbut-2-ene is sourced from PubChem (CID 145351263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).