(2S)-2-amino-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoic acid
CNP0258830.2 · C8H18N4O2 · View on COCONUT ↗
Identifiers
| Name | (2S)-2-amino-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoic acid |
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| IUPAC Name | (2~{S})-2-amino-5-[(~{N},~{N}-dimethylcarbamimidoyl)amino]pentanoic acid |
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| COCONUT ID | CNP0258830.2 |
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| InChIKey | YDGMGEXADBMOMJ-LURJTMIESA-N |
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| InChI | InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1 |
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| SMILES | CN(C)C(=N)NCCC[C@H](N)C(=O)O |
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Properties
| Molecular Formula | C8H18N4O2 |
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| Molecular Weight | 202.26 |
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| Exact Mass | 202.14298 |
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| Log P (ALogP) | -0.74 |
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| TPSA | 102.44 |
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| H-Bond Donors / Acceptors | 4 / 3 |
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| Rotatable Bonds | 5 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.27 |
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| NP-likeness | 0.80 |
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Classification
| NP Pathway | Amino acids and Peptides |
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| NP Superclass | Small peptides |
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| NP Class | Aminoacids |
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| Chemical Superclass | Organic acids and derivatives |
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| Chemical Class | Carboxylic acids and derivatives |
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| Chemical Subclass | Amino acids, peptides, and analogues |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
