About 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride
3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride (PubChem CID 155521506) has the molecular formula C25H31ClN4O4S
and a molecular weight of 519.07 g/mol. Its IUPAC name is 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride.
Molecular Properties
| Compound Name | 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride |
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| PubChem CID | 155521506 |
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| Molecular Formula | C25H31ClN4O4S |
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| Molecular Weight | 519.07 g/mol |
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| Exact Mass | 518.18 |
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| IUPAC Name | 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride |
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| SMILES | CC(C)(C)c1ccc(CN(Cc2cccc(NCCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1.Cl |
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| InChI | InChI=1S/C25H30N4O4S.ClH/c1-25(2,3)20-11-9-19(10-12-20)17-29(34(32,33)22-7-5-14-26-16-22)18-21-6-4-8-23(28-21)27-15-13-24(30)31;/h4-12,14,16H,13,15,17-18H2,1-3H3,(H,27,28)(H,30,31);1H |
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| InChIKey | NRLOVRNBKPYNRI-UHFFFAOYSA-N |
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| XLogP | 4.47 |
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| TPSA | 112.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.07 |
| LogP ≤ 5 | 4.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride (CID 155521506) is 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride is CC(C)(C)c1ccc(CN(Cc2cccc(NCCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1.Cl.
What is the InChIKey of 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride?
The InChIKey is NRLOVRNBKPYNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S.ClH/c1-25(2,3)20-11-9-19(10-12-20)17-29(34(32,33)22-7-5-14-26-16-22)18-21-6-4-8-23(28-21)27-15-13-24(30)31;/h4-12,14,16H,13,15,17-18H2,1-3H3,(H,27,28)(H,30,31);1H.
What are the key properties of 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride?
3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride has a molecular weight of 519.07 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 155521506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).