About (4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
(4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid (PubChem CID 67604822) has the molecular formula C27H34FN3O4
and a molecular weight of 483.58 g/mol. Its IUPAC name is (4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid.
Molecular Properties
| Compound Name | (4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid |
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| PubChem CID | 67604822 |
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| Molecular Formula | C27H34FN3O4 |
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| Molecular Weight | 483.58 g/mol |
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| Exact Mass | 483.25 |
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| IUPAC Name | (4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid |
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| SMILES | CC(C)(C)OC(=O)NCC(CCc1ccc(F)cc1)N[C@@H](CCC(=O)O)c1c[nH]c2ccccc12 |
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| InChI | InChI=1S/C27H34FN3O4/c1-27(2,3)35-26(34)30-16-20(13-10-18-8-11-19(28)12-9-18)31-24(14-15-25(32)33)22-17-29-23-7-5-4-6-21(22)23/h4-9,11-12,17,20,24,29,31H,10,13-16H2,1-3H3,(H,30,34)(H,32,33)/t20?,24-/m0/s1 |
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| InChIKey | DXZUBVIJJRINFP-JWIMYKKASA-N |
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| XLogP | 5.33 |
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| TPSA | 103.45 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.58 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of (4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid (CID 67604822) is (4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for (4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for (4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid is CC(C)(C)OC(=O)NCC(CCc1ccc(F)cc1)N[C@@H](CCC(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of (4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is DXZUBVIJJRINFP-JWIMYKKASA-N. The full InChI is InChI=1S/C27H34FN3O4/c1-27(2,3)35-26(34)30-16-20(13-10-18-8-11-19(28)12-9-18)31-24(14-15-25(32)33)22-17-29-23-7-5-4-6-21(22)23/h4-9,11-12,17,20,24,29,31H,10,13-16H2,1-3H3,(H,30,34)(H,32,33)/t20?,24-/m0/s1.
What are the key properties of (4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid?
(4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 483.58 g/mol, XLogP of 5.33, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 67604822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).