(S,R,S)-AHPC Hydrochloride - ≥98%(HPLC) , CAS No.2230958-14-0

CAS: 2230958-14-0 Cat. No.: S405665 PubChem CID: 118864076

GRADE & PURITY ≥98%(HPLC)

Synonyms

(2|S|,4|R|)-1-[(|S|)-2-Amino-3,3-dimethylbutanoyl]-4-hydroxy-|N|-[4-(4-methylthiazol-5-yl)benzyl]pyrrolidine-2-carboxamide Hydrochloride|3-Methyl-|L|-valyl-(4|R|)-4-hydroxy-|N|-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-|L|-prolinamide Hydrochloride

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(2 | S | , 4 | R | )-1-[( | S | )-2-Amino-3, 3-dimethylbutanoyl]-4-hydroxy- | N | -[4-(4-methylthiazol-5-yl)benzyl]pyrrolidine-2-carboxamide Hydrochloride | 3-Methyl- | L | -valyl-(4 | R | )-4-hydroxy- | N | -[4-(4-methyl-1, 3-thiazol-5-yl)benzyl]- | L | -prolinamide Hydrochloride

Specifications & Purity

≥98%(HPLC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)N)O.Cl
• IUPAC Name: (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• InChIKey: JYRTWGCWUBURGU-MSSRUXLCSA-N
• INCHI: 1S/C22H30N4O3S.ClH/c1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4;/h5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28);1H/t16-,17+,19-;/m1./s1
• Isomeric SMILES: CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)N)O.Cl
• PubChem CID: 118864076

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• 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: Valine and derivatives Proline and derivatives Alpha amino acid amides Pyrrolidinecarboxamides N-acylpyrrolidines N-acyl amines Benzene and substituted derivatives Thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Valine or derivatives - Proline or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - Fatty acyl - Benzenoid - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Heteroaromatic compound - Thiazole - Tertiary carboxylic acid amide - Pyrrolidine - Azole - Secondary alcohol - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Alcohol - Aromatic heteromonocyclic 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive,Hygroscopic,Heat Sensitive
• Melt Point(°C): 177 °C(dec.)
• Molecular Weight: 467.000 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 466.181 Da
• Monoisotopic Mass: 466.181 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 618.000
• 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: 2

XLogP3

References

1. Hui Yu, Jianlin Li, Jianbao Li, Yongjun Chen, Xue Hou, Shuaifeng Chen, Haotian Yang.  (2019)  Biomimetic preparation of a ceramic combined with sea urchin stereom structure and nacre mineral bridge structure.  MATERIALS & DESIGN,      [PMID:] [10.1016/j.matdes.2019.107844]

2. Xiao Tu, Jiaxin Hu, Jinghao Peng, Qihan Chen, Yangle Zhao, Zemao Gu.  (2025)  Discovery of thymoquinone analogues with high anthelmintic activity against monogenean infections in goldfish (Carassius auratus).  VETERINARY PARASITOLOGY,      [PMID:39837239] [10.1016/j.vetpar.2025.110401]