AC-Ile-tyr-gly-glu-phe-NH2 - ≥95% , CAS No.168781-78-0

CAS: 168781-78-0 Cat. No.: A1252464 Molecular Weight: 668.7

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)C
• IUPAC Name: (4S)-4-[[2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• InChIKey: OZPPBQMEFADOEU-QAXPSLGGSA-N
• INCHI: 1S/C33H44N6O9/c1-4-19(2)29(36-20(3)40)33(48)39-26(17-22-10-12-23(41)13-11-22)31(46)35-18-27(42)37-24(14-15-28(43)44)32(47)38-25(30(34)45)16-21-8-6-5-7-9-21/h5-13,19,24-26,29,41H,4,14-18H2,1-3H3,(H2,34,45)(H,35,46)(H,36,40)(H,37,42)(H,38,47)(H,39,48)(H,43,44)/t19-,24-,25-,26-,29-/m0/s1
• Molecular Weight: 668.7

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 Glutamic acid and derivatives Isoleucine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Amphetamines and derivatives 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Acetamides Secondary carboxylic acid amides Primary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-oligopeptide - Tyrosine or derivatives - Phenylalanine or derivatives - Glutamic acid or derivatives - Isoleucine 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 - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Fatty acyl - Monocyclic benzene moiety - N-acyl-amine - Fatty amide - Acetamide - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic 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: 668.700 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 19
• Exact Mass: 668.317 Da
• Monoisotopic Mass: 668.317 Da
• Topological Polar Surface Area: 246.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1120.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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