About (2S)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
(2S)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 71271863) has the molecular formula C19H29FN6O8
and a molecular weight of 488.47 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid |
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| PubChem CID | 71271863 |
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| Molecular Formula | C19H29FN6O8 |
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| Molecular Weight | 488.47 g/mol |
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| Exact Mass | 488.20 |
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| IUPAC Name | (2S)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid |
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| SMILES | O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1cc(CCCF)nn1)C(=O)O)C(=O)O |
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| InChI | InChI=1S/C19H29FN6O8/c20-8-3-4-12-10-26(25-24-12)11-15(27)21-9-2-1-5-13(17(30)31)22-19(34)23-14(18(32)33)6-7-16(28)29/h10,13-14H,1-9,11H2,(H,21,27)(H,28,29)(H,30,31)(H,32,33)(H2,22,23,34)/t13-,14-/m0/s1 |
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| InChIKey | VDXPHXHILRVRQO-KBPBESRZSA-N |
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| XLogP | -0.46 |
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| TPSA | 212.84 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.47 |
| LogP ≤ 5 | -0.46 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
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 (2S)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 71271863) is (2S)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1cc(CCCF)nn1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is VDXPHXHILRVRQO-KBPBESRZSA-N. The full InChI is InChI=1S/C19H29FN6O8/c20-8-3-4-12-10-26(25-24-12)11-15(27)21-9-2-1-5-13(17(30)31)22-19(34)23-14(18(32)33)6-7-16(28)29/h10,13-14H,1-9,11H2,(H,21,27)(H,28,29)(H,30,31)(H,32,33)(H2,22,23,34)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 488.47 g/mol, XLogP of -0.46, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 71271863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).