About 2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 71050954) has the molecular formula C24H23ClF3N5O4
and a molecular weight of 537.93 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate.
Molecular Properties
| Compound Name | 2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate |
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| PubChem CID | 71050954 |
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| Molecular Formula | C24H23ClF3N5O4 |
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| Molecular Weight | 537.93 g/mol |
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| Exact Mass | 537.14 |
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| IUPAC Name | 2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate |
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| SMILES | CC(O)[C@H](N)C(=O)NCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1 |
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| InChI | InChI=1S/C24H23ClF3N5O4/c1-14(34)20(29)21(35)30-11-12-37-23(36)33(18-7-5-16(6-8-18)24(26,27)28)22-31-10-9-19(32-22)15-3-2-4-17(25)13-15/h2-10,13-14,20,34H,11-12,29H2,1H3,(H,30,35)/t14?,20-/m0/s1 |
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| InChIKey | OGTRPWGMWOAFSM-LGTGAQBVSA-N |
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| XLogP | 3.91 |
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| TPSA | 130.67 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.93 |
| LogP ≤ 5 | 3.91 |
| 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 2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate (CID 71050954) is 2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate is CC(O)[C@H](N)C(=O)NCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is OGTRPWGMWOAFSM-LGTGAQBVSA-N. The full InChI is InChI=1S/C24H23ClF3N5O4/c1-14(34)20(29)21(35)30-11-12-37-23(36)33(18-7-5-16(6-8-18)24(26,27)28)22-31-10-9-19(32-22)15-3-2-4-17(25)13-15/h2-10,13-14,20,34H,11-12,29H2,1H3,(H,30,35)/t14?,20-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 537.93 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 71050954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).