Angiotensin pentapeptide - ≥95% , CAS No.52530-60-6

CAS: 52530-60-6 Cat. No.: A996164 Molecular Weight: 675.800

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)N
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• InChIKey: UCHGVQMTIJAUOM-RSGBUPOYSA-N
• INCHI: 1S/C35H45N7O7/c1-3-21(2)30(41-31(44)26(36)16-23-11-13-25(43)14-12-23)33(46)39-27(18-24-19-37-20-38-24)34(47)42-15-7-10-29(42)32(45)40-28(35(48)49)17-22-8-5-4-6-9-22/h4-6,8-9,11-14,19-21,26-30,43H,3,7,10,15-18,36H2,1-2H3,(H,37,38)(H,39,46)(H,40,45)(H,41,44)(H,48,49)/t21-,26-,27-,28-,29-,30-/m0/s1
• Molecular Weight: 675.800

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 Oligopeptides

• 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: Oligopeptides
• Alternative Parents: Tyrosine and derivatives Phenylalanine and derivatives Histidine and derivatives Isoleucine and derivatives N-acyl-L-alpha-amino acids Proline and derivatives Alpha amino acid amides Phenylpropanoic acids Amphetamines and derivatives N-acylpyrrolidines Pyrrolidinecarboxamides Imidazolyl carboxylic acids and derivatives Aralkylamines 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Tyrosine or derivatives - Phenylalanine or derivatives - Histidine or derivatives - Isoleucine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - Proline or derivatives - Alpha-amino acid amide - 3-phenylpropanoic-acid - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Pyrrolidine-2-carboxamide - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Imidazolyl carboxylic acid derivative - Phenol - Aralkylamine - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Azole - Imidazole - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Amino acid - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Amine - Organic oxygen compound - Primary aliphatic amine - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Primary amine - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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: 675.800 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 16
• Exact Mass: 675.338 Da
• Monoisotopic Mass: 675.338 Da
• Topological Polar Surface Area: 220.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1130.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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