About benzyl (4R)-4-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentanoate
benzyl (4R)-4-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentanoate (PubChem CID 160513228) has the molecular formula C24H31ClN2O5S
and a molecular weight of 495.04 g/mol. Its IUPAC name is benzyl (4R)-4-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentanoate.
Molecular Properties
| Compound Name | benzyl (4R)-4-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentanoate |
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| PubChem CID | 160513228 |
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| Molecular Formula | C24H31ClN2O5S |
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| Molecular Weight | 495.04 g/mol |
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| Exact Mass | 494.16 |
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| IUPAC Name | benzyl (4R)-4-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentanoate |
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| SMILES | CC(C)(C)S(=O)N[C@]1(C)COc2c1cc([C@](C)(O)CCC(=O)OCc1ccccc1)nc2Cl |
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| InChI | InChI=1S/C24H31ClN2O5S/c1-22(2,3)33(30)27-23(4)15-32-20-17(23)13-18(26-21(20)25)24(5,29)12-11-19(28)31-14-16-9-7-6-8-10-16/h6-10,13,27,29H,11-12,14-15H2,1-5H3/t23-,24-,33?/m1/s1 |
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| InChIKey | URQAJROHIXJSNO-HRPAVAKOSA-N |
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| XLogP | 4.13 |
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| TPSA | 97.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 495.04 |
| LogP ≤ 5 | 4.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl (4R)-4-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentanoate?
The IUPAC name of benzyl (4R)-4-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentanoate (CID 160513228) is benzyl (4R)-4-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentanoate.
What is the SMILES notation for benzyl (4R)-4-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentanoate?
The canonical SMILES for benzyl (4R)-4-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentanoate is CC(C)(C)S(=O)N[C@]1(C)COc2c1cc([C@](C)(O)CCC(=O)OCc1ccccc1)nc2Cl.
What is the InChIKey of benzyl (4R)-4-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentanoate?
The InChIKey is URQAJROHIXJSNO-HRPAVAKOSA-N. The full InChI is InChI=1S/C24H31ClN2O5S/c1-22(2,3)33(30)27-23(4)15-32-20-17(23)13-18(26-21(20)25)24(5,29)12-11-19(28)31-14-16-9-7-6-8-10-16/h6-10,13,27,29H,11-12,14-15H2,1-5H3/t23-,24-,33?/m1/s1.
What are the key properties of benzyl (4R)-4-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentanoate?
benzyl (4R)-4-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentanoate has a molecular weight of 495.04 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentanoate is sourced from PubChem (CID 160513228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).