for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | C1=CC=C(C=C1)CC(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OCC3=CC=CC=C3 |
|---|---|
| IUPAC Name | benzyl N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate |
| InChIKey | JZPHGMKKKDRFSU-NRFANRHFSA-N |
| INCHI | 1S/C23H21N3O5/c27-22(24-19-11-13-20(14-12-19)26(29)30)21(15-17-7-3-1-4-8-17)25-23(28)31-16-18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,24,27)(H,25,28)/t21-/m0/s1 |
| Isomeric SMILES | C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OCC3=CC=CC=C3 |
| PubChem CID | 7408128 |
| Molecular Weight | 419.43 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Phenylalanine and derivatives |
| Alternative Parents | Alpha amino acid amides Amphetamines and derivatives Benzyloxycarbonyls Anilides Nitrobenzenes N-arylamides Nitroaromatic compounds Fatty amides Carbamate esters Secondary carboxylic acid amides Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic salts Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylalanine or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Benzyloxycarbonyl - Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Monocyclic benzene moiety - Fatty amide - Benzenoid - Fatty acyl - Carbamic acid ester - Organic nitro compound - Secondary carboxylic acid amide - Carboxamide group - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic cation - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
| External Descriptors | Not available |
| Molecular Weight | 419.400 g/mol |
|---|---|
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 8 |
| Exact Mass | 419.148 Da |
| Monoisotopic Mass | 419.148 Da |
| Topological Polar Surface Area | 113.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 589.000 |
| 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 |
