About 4-[[(2S)-2-[4-(3-chlorophenyl)phenyl]-1-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]cyclopropyl]amino]-4-oxobutanoic acid
4-[[(2S)-2-[4-(3-chlorophenyl)phenyl]-1-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]cyclopropyl]amino]-4-oxobutanoic acid (PubChem CID 148947680) has the molecular formula C27H31ClN2O6
and a molecular weight of 515.01 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-(3-chlorophenyl)phenyl]-1-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]cyclopropyl]amino]-4-oxobutanoic acid.
Molecular Properties
| Compound Name | 4-[[(2S)-2-[4-(3-chlorophenyl)phenyl]-1-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]cyclopropyl]amino]-4-oxobutanoic acid |
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| PubChem CID | 148947680 |
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| Molecular Formula | C27H31ClN2O6 |
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| Molecular Weight | 515.01 g/mol |
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| Exact Mass | 514.19 |
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| IUPAC Name | 4-[[(2S)-2-[4-(3-chlorophenyl)phenyl]-1-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]cyclopropyl]amino]-4-oxobutanoic acid |
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| SMILES | O=C(O)CCC(=O)NC1(CC(=O)OCCN2CCOCC2)C[C@H]1c1ccc(-c2cccc(Cl)c2)cc1 |
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| InChI | InChI=1S/C27H31ClN2O6/c28-22-3-1-2-21(16-22)19-4-6-20(7-5-19)23-17-27(23,29-24(31)8-9-25(32)33)18-26(34)36-15-12-30-10-13-35-14-11-30/h1-7,16,23H,8-15,17-18H2,(H,29,31)(H,32,33)/t23-,27?/m0/s1 |
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| InChIKey | PPGHPVMFSUYAMB-DCCUJTHKSA-N |
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| XLogP | 3.48 |
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| TPSA | 105.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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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 | 515.01 |
| LogP ≤ 5 | 3.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[(2S)-2-[4-(3-chlorophenyl)phenyl]-1-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]cyclopropyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-2-[4-(3-chlorophenyl)phenyl]-1-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]cyclopropyl]amino]-4-oxobutanoic acid (CID 148947680) is 4-[[(2S)-2-[4-(3-chlorophenyl)phenyl]-1-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]cyclopropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-2-[4-(3-chlorophenyl)phenyl]-1-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]cyclopropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-2-[4-(3-chlorophenyl)phenyl]-1-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]cyclopropyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC1(CC(=O)OCCN2CCOCC2)C[C@H]1c1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[(2S)-2-[4-(3-chlorophenyl)phenyl]-1-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]cyclopropyl]amino]-4-oxobutanoic acid?
The InChIKey is PPGHPVMFSUYAMB-DCCUJTHKSA-N. The full InChI is InChI=1S/C27H31ClN2O6/c28-22-3-1-2-21(16-22)19-4-6-20(7-5-19)23-17-27(23,29-24(31)8-9-25(32)33)18-26(34)36-15-12-30-10-13-35-14-11-30/h1-7,16,23H,8-15,17-18H2,(H,29,31)(H,32,33)/t23-,27?/m0/s1.
What are the key properties of 4-[[(2S)-2-[4-(3-chlorophenyl)phenyl]-1-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]cyclopropyl]amino]-4-oxobutanoic acid?
4-[[(2S)-2-[4-(3-chlorophenyl)phenyl]-1-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]cyclopropyl]amino]-4-oxobutanoic acid has a molecular weight of 515.01 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[4-(3-chlorophenyl)phenyl]-1-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]cyclopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 148947680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).