About (2S)-2-[[2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid
(2S)-2-[[2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid (PubChem CID 89418071) has the molecular formula C22H28FN5O7
and a molecular weight of 493.49 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid.
Molecular Properties
| Compound Name | (2S)-2-[[2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid |
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| PubChem CID | 89418071 |
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| Molecular Formula | C22H28FN5O7 |
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| Molecular Weight | 493.49 g/mol |
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| Exact Mass | 493.20 |
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| IUPAC Name | (2S)-2-[[2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid |
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| SMILES | O=C(O)CC[C@H](NC(=O)CN(O)C(=O)CCCc1ccc(-n2cc(CCCF)nn2)cc1)C(=O)O |
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| InChI | InChI=1S/C22H28FN5O7/c23-12-2-4-16-13-27(26-25-16)17-8-6-15(7-9-17)3-1-5-20(30)28(35)14-19(29)24-18(22(33)34)10-11-21(31)32/h6-9,13,18,35H,1-5,10-12,14H2,(H,24,29)(H,31,32)(H,33,34)/t18-/m0/s1 |
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| InChIKey | LXUVNYYPJVHOAT-SFHVURJKSA-N |
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| XLogP | 1.14 |
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| TPSA | 174.95 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 35 |
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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 | 493.49 |
| LogP ≤ 5 | 1.14 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid (CID 89418071) is (2S)-2-[[2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)CN(O)C(=O)CCCc1ccc(-n2cc(CCCF)nn2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid?
The InChIKey is LXUVNYYPJVHOAT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28FN5O7/c23-12-2-4-16-13-27(26-25-16)17-8-6-15(7-9-17)3-1-5-20(30)28(35)14-19(29)24-18(22(33)34)10-11-21(31)32/h6-9,13,18,35H,1-5,10-12,14H2,(H,24,29)(H,31,32)(H,33,34)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid?
(2S)-2-[[2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid has a molecular weight of 493.49 g/mol, XLogP of 1.14, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 89418071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).