Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 16 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | COC(=O)[C@H](CCCNC(=N)NN(=O)=O)N |
|---|---|
| IUPAC Name | methyl (2S)-2-amino-5-(1-nitrocarbamimidamido)pentanoate |
| InChIKey | KCWZGJVSDFYRIX-YFKPBYRVSA-N |
| INCHI | 1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1 |
| Isomeric SMILES | COC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N |
| Reaxy-Rn | 28059127 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28059127&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Arginine and derivatives |
| Alternative Parents | Alpha amino acid esters Nitroguanidines Fatty acid esters Nitramines Methyl esters Monocarboxylic acids and derivatives Carboximidamides Organopnictogen compounds Organic zwitterions Organic oxides Monoalkylamines Imines Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Arginine or derivatives - Alpha-amino acid ester - Nitroguanidine - Fatty acid ester - Fatty acyl - Nitramine - Methyl ester - Carboxylic acid ester - Guanidine - Organic nitro compound - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Hydrocarbon derivative - Primary aliphatic amine - Imine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as arginine and derivatives. These are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
| External Descriptors | alpha-amino acid ester - L-arginine derivative |
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| Molecular Weight | 233.230 g/mol |
|---|---|
| XLogP3 | -1.000 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 233.112 Da |
| Monoisotopic Mass | 233.112 Da |
| Topological Polar Surface Area | 149.000 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 274.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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