About 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 59355924) has the molecular formula C29H35NO3S2
and a molecular weight of 509.74 g/mol. Its IUPAC name is 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid |
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| PubChem CID | 59355924 |
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| Molecular Formula | C29H35NO3S2 |
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| Molecular Weight | 509.74 g/mol |
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| Exact Mass | 509.21 |
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| IUPAC Name | 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid |
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| SMILES | Cc1cc(SC(c2ccc(C(=O)NCCC(=O)O)s2)C(C)C)cc(C)c1-c1ccc(C(C)C)cc1 |
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| InChI | InChI=1S/C29H35NO3S2/c1-17(2)21-7-9-22(10-8-21)27-19(5)15-23(16-20(27)6)34-28(18(3)4)24-11-12-25(35-24)29(33)30-14-13-26(31)32/h7-12,15-18,28H,13-14H2,1-6H3,(H,30,33)(H,31,32) |
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| InChIKey | ZOIZUVVGWNGIIT-UHFFFAOYSA-N |
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| XLogP | 7.85 |
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| TPSA | 66.40 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.74 |
| LogP ≤ 5 | 7.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid (CID 59355924) is 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid is Cc1cc(SC(c2ccc(C(=O)NCCC(=O)O)s2)C(C)C)cc(C)c1-c1ccc(C(C)C)cc1.
What is the InChIKey of 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is ZOIZUVVGWNGIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3S2/c1-17(2)21-7-9-22(10-8-21)27-19(5)15-23(16-20(27)6)34-28(18(3)4)24-11-12-25(35-24)29(33)30-14-13-26(31)32/h7-12,15-18,28H,13-14H2,1-6H3,(H,30,33)(H,31,32).
What are the key properties of 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 509.74 g/mol, XLogP of 7.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59355924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).