About methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetate
methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetate (PubChem CID 10116290) has the molecular formula C24H28FN3O4S
and a molecular weight of 473.57 g/mol. Its IUPAC name is methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetate.
Molecular Properties
| Compound Name | methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetate |
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| PubChem CID | 10116290 |
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| Molecular Formula | C24H28FN3O4S |
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| Molecular Weight | 473.57 g/mol |
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| Exact Mass | 473.18 |
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| IUPAC Name | methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetate |
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| SMILES | COC(=O)Cc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1 |
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| InChI | InChI=1S/C24H28FN3O4S/c1-32-23(30)10-16-6-8-17(9-7-16)13-27-24(31)21-14-33-15-28(21)22(29)12-19(26)11-18-4-2-3-5-20(18)25/h2-9,19,21H,10-15,26H2,1H3,(H,27,31)/t19-,21+/m1/s1 |
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| InChIKey | FZCVYOKVSXZELZ-CTNGQTDRSA-N |
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| XLogP | 2.02 |
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| TPSA | 101.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 473.57 |
| LogP ≤ 5 | 2.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetate (CID 10116290) is methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetate is COC(=O)Cc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1.
What is the InChIKey of methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetate?
The InChIKey is FZCVYOKVSXZELZ-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-32-23(30)10-16-6-8-17(9-7-16)13-27-24(31)21-14-33-15-28(21)22(29)12-19(26)11-18-4-2-3-5-20(18)25/h2-9,19,21H,10-15,26H2,1H3,(H,27,31)/t19-,21+/m1/s1.
What are the key properties of methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetate?
methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetate has a molecular weight of 473.57 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 10116290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).