About (2S)-2-amino-3-[4-[[N'-[[2-(4-hydroxypiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
(2S)-2-amino-3-[4-[[N'-[[2-(4-hydroxypiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138641) has the molecular formula C23H29N5O4
and a molecular weight of 439.52 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[[2-(4-hydroxypiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-amino-3-[4-[[N'-[[2-(4-hydroxypiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid |
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| PubChem CID | 118138641 |
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| Molecular Formula | C23H29N5O4 |
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| Molecular Weight | 439.52 g/mol |
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| Exact Mass | 439.22 |
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| IUPAC Name | (2S)-2-amino-3-[4-[[N'-[[2-(4-hydroxypiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid |
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| SMILES | N/C(=N\Cc1ccccc1N1CCC(O)CC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1 |
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| InChI | InChI=1S/C23H29N5O4/c24-19(22(31)32)13-15-5-7-16(8-6-15)21(30)27-23(25)26-14-17-3-1-2-4-20(17)28-11-9-18(29)10-12-28/h1-8,18-19,29H,9-14,24H2,(H,31,32)(H3,25,26,27,30)/t19-/m0/s1 |
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| InChIKey | URVTWMNIUZYPBM-IBGZPJMESA-N |
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| XLogP | 0.85 |
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| TPSA | 154.27 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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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 | 439.52 |
| LogP ≤ 5 | 0.85 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'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 (2S)-2-amino-3-[4-[[N'-[[2-(4-hydroxypiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(4-hydroxypiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138641) is (2S)-2-amino-3-[4-[[N'-[[2-(4-hydroxypiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[2-(4-hydroxypiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[2-(4-hydroxypiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N\Cc1ccccc1N1CCC(O)CC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[[2-(4-hydroxypiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is URVTWMNIUZYPBM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N5O4/c24-19(22(31)32)13-15-5-7-16(8-6-15)21(30)27-23(25)26-14-17-3-1-2-4-20(17)28-11-9-18(29)10-12-28/h1-8,18-19,29H,9-14,24H2,(H,31,32)(H3,25,26,27,30)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[[2-(4-hydroxypiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[[2-(4-hydroxypiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 439.52 g/mol, XLogP of 0.85, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[N'-[[2-(4-hydroxypiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).