About (2S)-2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
(2S)-2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoic acid (PubChem CID 91572080) has the molecular formula C19H30N4O8
and a molecular weight of 442.47 g/mol. Its IUPAC name is (2S)-2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoic acid.
Molecular Properties
| Compound Name | (2S)-2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoic acid |
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| PubChem CID | 91572080 |
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| Molecular Formula | C19H30N4O8 |
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| Molecular Weight | 442.47 g/mol |
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| Exact Mass | 442.21 |
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| IUPAC Name | (2S)-2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoic acid |
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| SMILES | N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)O |
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| InChI | InChI=1S/C19H30N4O8/c20-14(19(28)29)3-1-2-7-21-16(25)13-31-12-11-30-10-8-22-15(24)6-9-23-17(26)4-5-18(23)27/h4-5,14H,1-3,6-13,20H2,(H,21,25)(H,22,24)(H,28,29)/t14-/m0/s1 |
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| InChIKey | RTGFNPAVBMRAAJ-AWEZNQCLSA-N |
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| XLogP | -1.85 |
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| TPSA | 177.36 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 31 |
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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 | 442.47 |
| LogP ≤ 5 | -1.85 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoic acid (CID 91572080) is (2S)-2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoic acid is N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?
The InChIKey is RTGFNPAVBMRAAJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H30N4O8/c20-14(19(28)29)3-1-2-7-21-16(25)13-31-12-11-30-10-8-22-15(24)6-9-23-17(26)4-5-18(23)27/h4-5,14H,1-3,6-13,20H2,(H,21,25)(H,22,24)(H,28,29)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?
(2S)-2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoic acid has a molecular weight of 442.47 g/mol, XLogP of -1.85, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 91572080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).