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 | CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)OC3=CC=C(C=C3)[N+](=O)[O-] |
|---|---|
| IUPAC Name | (4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate |
| InChIKey | VTUXNRKFFGSUAE-DEOSSOPVSA-N |
| INCHI | 1S/C27H28N2O7/c1-27(2,3)36-26(31)28-24(25(30)35-23-15-11-21(12-16-23)29(32)33)17-19-9-13-22(14-10-19)34-18-20-7-5-4-6-8-20/h4-16,24H,17-18H2,1-3H3,(H,28,31)/t24-/m0/s1 |
| Isomeric SMILES | CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)OC3=CC=C(C=C3)[N+](=O)[O-] |
| PubChem CID | 13453746 |
| Molecular Weight | 492.52 |
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 esters Phenol esters Amphetamines and derivatives Nitrobenzenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Fatty acid esters Carbamate esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Carbonyl compounds Organic salts Organic zwitterions Organonitrogen compounds Organic oxides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylalanine or derivatives - Alpha-amino acid ester - Amphetamine or derivatives - Phenol ester - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Fatty acid ester - Benzenoid - Fatty acyl - Monocyclic benzene moiety - Carbamic acid ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Monocarboxylic acid or derivatives - Organic zwitterion - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic salt - 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 | 492.500 g/mol |
|---|---|
| XLogP3 | 5.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 11 |
| Exact Mass | 492.19 Da |
| Monoisotopic Mass | 492.19 Da |
| Topological Polar Surface Area | 120.000 Ų |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 711.000 |
| 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 |
