Alacepril - ≥98% , CAS No.74258-86-9

CAS: 74258-86-9 Cat. No.: A1072315 Molecular Weight: 406.5 PubChem CID: 71992

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(CSC(=O)C)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)O
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• InChIKey: FHHHOYXPRDYHEZ-COXVUDFISA-N
• INCHI: 1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1
• Isomeric SMILES: C[C@H](CSC(=O)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
• PubChem CID: 71992
• Molecular Weight: 406.5

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: Phenylalanine and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Phenylpropanoic acids Amphetamines and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines Tertiary carboxylic acid amides Thioesters Secondary carboxylic acid amides Carbothioic S-esters Sulfenyl compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Phenylalanine or derivatives - Proline or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - 3-phenylpropanoic-acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Monocyclic benzene moiety - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Thiocarboxylic acid ester - Carbothioic s-ester - Thiocarboxylic acid or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - 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

Chemical and Physical Properties

• Molecular Weight: 406.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 406.156 Da
• Monoisotopic Mass: 406.156 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 591.000
• 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