≥99% 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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N[N+](=O)[O-])NS(=O)(=O)C2=CC=CC3=C2N=CC(=C3)C |
|---|---|
| IUPAC Name | (2R,4R)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid |
| InChIKey | XBDLKMBSCAVLDV-FHLIZLRMSA-N |
| INCHI | 1S/C23H31N7O7S/c1-14-8-10-29(18(12-14)22(32)33)21(31)17(6-4-9-25-23(24)27-30(34)35)28-38(36,37)19-7-3-5-16-11-15(2)13-26-20(16)19/h3,5,7,11,13-14,17-18,28H,4,6,8-10,12H2,1-2H3,(H,32,33)(H3,24,25,27)/t14-,17+,18-/m1/s1 |
| Isomeric SMILES | C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])NS(=O)(=O)C2=CC=CC3=C2N=CC(=C3)C |
| PubChem CID | 57514094 |
| Molecular Weight | 549.6 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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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 | Peptides |
| Direct Parent | Dipeptides |
| Alternative Parents | Alpha amino acid amides Quinolines and derivatives Piperidinecarboxylic acids N-acylpiperidines Methylpyridines Nitroguanidines Organosulfonamides Benzenoids Tertiary carboxylic acid amides Aminosulfonyl compounds Heteroaromatic compounds Nitramines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidamides Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Organic zwitterions Organic salts Hydrocarbon derivatives Organic oxides Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alpha-dipeptide - Alpha-amino acid amide - Alpha-amino acid or derivatives - Quinoline - N-acyl-piperidine - Piperidinecarboxylic acid - Nitroguanidine - Methylpyridine - Benzenoid - Organosulfonic acid amide - Pyridine - Piperidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Tertiary carboxylic acid amide - Nitramine - Aminosulfonyl compound - Sulfonyl - Heteroaromatic compound - Carboxamide group - Guanidine - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboximidamide - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organic salt - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic zwitterion - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
| External Descriptors | Not available |
| Molecular Weight | 549.600 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 10 |
| Exact Mass | 549.201 Da |
| Monoisotopic Mass | 549.201 Da |
| Topological Polar Surface Area | 221.000 Ų |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Complexity | 997.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| 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 |
