About (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid
(3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 90654504) has the molecular formula C26H31N3O6S
and a molecular weight of 513.62 g/mol. Its IUPAC name is (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid.
Molecular Properties
| Compound Name | (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid |
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| PubChem CID | 90654504 |
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| Molecular Formula | C26H31N3O6S |
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| Molecular Weight | 513.62 g/mol |
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| Exact Mass | 513.19 |
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| IUPAC Name | (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid |
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| SMILES | COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NS(=O)(=O)c3ccc(C)cc3)cc2)c1 |
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| InChI | InChI=1S/C26H31N3O6S/c1-19-4-10-24(11-5-19)36(32,33)29-21(17-26(30)31)16-20-6-8-22(9-7-20)35-15-3-13-27-25-18-23(34-2)12-14-28-25/h4-12,14,18,21,29H,3,13,15-17H2,1-2H3,(H,27,28)(H,30,31)/t21-/m0/s1 |
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| InChIKey | NEEFZJDFXACOOY-NRFANRHFSA-N |
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| XLogP | 3.64 |
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| TPSA | 126.85 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.62 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid (CID 90654504) is (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid is COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NS(=O)(=O)c3ccc(C)cc3)cc2)c1.
What is the InChIKey of (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is NEEFZJDFXACOOY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-19-4-10-24(11-5-19)36(32,33)29-21(17-26(30)31)16-20-6-8-22(9-7-20)35-15-3-13-27-25-18-23(34-2)12-14-28-25/h4-12,14,18,21,29H,3,13,15-17H2,1-2H3,(H,27,28)(H,30,31)/t21-/m0/s1.
What are the key properties of (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid?
(3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 513.62 g/mol, XLogP of 3.64, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 90654504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).