About [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 164908596) has the molecular formula C19H25N7O3
and a molecular weight of 399.46 g/mol. Its IUPAC name is [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate.
Molecular Properties
| Compound Name | [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate |
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| PubChem CID | 164908596 |
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| Molecular Formula | C19H25N7O3 |
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| Molecular Weight | 399.46 g/mol |
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| Exact Mass | 399.20 |
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| IUPAC Name | [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate |
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| SMILES | CC(C)[C@H](N)C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)[C@H](C)N)nc1N |
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| InChI | InChI=1S/C19H25N7O3/c1-10(2)16(21)19(28)29-14-7-5-4-6-12(14)25-26-13-8-9-15(23-17(13)22)24-18(27)11(3)20/h4-11,16H,20-21H2,1-3H3,(H3,22,23,24,27)/b26-25+/t11-,16-/m0/s1 |
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| InChIKey | NIIIYLCWQBGAFW-YLAZSRFLSA-N |
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| XLogP | 2.25 |
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| TPSA | 171.07 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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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 | 399.46 |
| LogP ≤ 5 | 2.25 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate (CID 164908596) is [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)[C@H](C)N)nc1N.
What is the InChIKey of [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is NIIIYLCWQBGAFW-YLAZSRFLSA-N. The full InChI is InChI=1S/C19H25N7O3/c1-10(2)16(21)19(28)29-14-7-5-4-6-12(14)25-26-13-8-9-15(23-17(13)22)24-18(27)11(3)20/h4-11,16H,20-21H2,1-3H3,(H3,22,23,24,27)/b26-25+/t11-,16-/m0/s1.
What are the key properties of [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate?
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 399.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 164908596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).