About (3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
(3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 53355485) has the molecular formula C17H23N7O4
and a molecular weight of 389.42 g/mol. Its IUPAC name is (3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
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| PubChem CID | 53355485 |
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| Molecular Formula | C17H23N7O4 |
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| Molecular Weight | 389.42 g/mol |
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| Exact Mass | 389.18 |
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| IUPAC Name | (3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
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| SMILES | NC(N)=NCCCc1cn(CC(=O)N[C@@H](CC(=O)O)c2ccc(O)cc2)nn1 |
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| InChI | InChI=1S/C17H23N7O4/c18-17(19)20-7-1-2-12-9-24(23-22-12)10-15(26)21-14(8-16(27)28)11-3-5-13(25)6-4-11/h3-6,9,14,25H,1-2,7-8,10H2,(H,21,26)(H,27,28)(H4,18,19,20)/t14-/m0/s1 |
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| InChIKey | NXRHTACAILWSCF-AWEZNQCLSA-N |
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| XLogP | -0.48 |
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| TPSA | 181.74 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 28 |
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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 | 389.42 |
| LogP ≤ 5 | -0.48 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 53355485) is (3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NC(N)=NCCCc1cn(CC(=O)N[C@@H](CC(=O)O)c2ccc(O)cc2)nn1.
What is the InChIKey of (3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is NXRHTACAILWSCF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N7O4/c18-17(19)20-7-1-2-12-9-24(23-22-12)10-15(26)21-14(8-16(27)28)11-3-5-13(25)6-4-11/h3-6,9,14,25H,1-2,7-8,10H2,(H,21,26)(H,27,28)(H4,18,19,20)/t14-/m0/s1.
What are the key properties of (3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 389.42 g/mol, XLogP of -0.48, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 53355485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).