≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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 | CCNC(=O)C(CC1=CC(=C(C=C1)O)C(C)(C)C)NC(=O)C(C(C)C)N(C)C(=O)C(CC2=CC=C(C=C2)F)NC |
|---|---|
| IUPAC Name | (2S)-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(ethylamino)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanamide |
| InChIKey | KSDWAJPUTRBIRR-KLJDGLGGSA-N |
| INCHI | 1S/C31H45FN4O4/c1-9-34-28(38)24(18-21-12-15-26(37)23(16-21)31(4,5)6)35-29(39)27(19(2)3)36(8)30(40)25(33-7)17-20-10-13-22(32)14-11-20/h10-16,19,24-25,27,33,37H,9,17-18H2,1-8H3,(H,34,38)(H,35,39)/t24-,25-,27-/m0/s1 |
| Isomeric SMILES | CCNC(=O)[C@H](CC1=CC(=C(C=C1)O)C(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=C(C=C2)F)NC |
| PubChem CID | 10144175 |
| Molecular Weight | 556.71 |
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 | Not available |
| Direct Parent | Peptides |
| Alternative Parents | Tyrosine and derivatives Phenylalanine and derivatives Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Amphetamines and derivatives Phenylpropanes 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Fluorobenzenes Aryl fluorides N-acyl amines Tertiary carboxylic acid amides Secondary carboxylic acid amides Dialkylamines Carbonyl compounds Organic oxides Organofluorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alpha peptide - Tyrosine or derivatives - Phenylalanine or derivatives - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Aralkylamine - Halobenzene - Phenol - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - N-acyl-amine - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary amine - Secondary aliphatic amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. |
| External Descriptors | Not available |
| Solubility | Solvent:1eq. HCl, Max Conc. mg/mL: 11.13, Max Conc. mM: 20; Solvent:DMSO, Max Conc. mg/mL: 55.67, Max Conc. mM: 100 |
|---|---|
| Molecular Weight | 556.700 g/mol |
| XLogP3 | 5.100 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 13 |
| Exact Mass | 556.342 Da |
| Monoisotopic Mass | 556.342 Da |
| Topological Polar Surface Area | 111.000 Ų |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Complexity | 825.000 |
| 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 |
