N-Carbobenzoxyglycyl-prolyl-glycyl-glycyl-prolyl-alanine - ≥95% , CAS No.13075-38-2

CAS: 13075-38-2 Cat. No.: N1046272 EC Number: 235-973-2 PubChem CID: 5486160

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)NC(=O)C1CCCN1C(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)CNC(=O)OCC3=CC=CC=C3
• IUPAC Name: (2S)-2-[[(2S)-1-[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• InChIKey: YMMPZCZOLKBHAP-IHPCNDPISA-N
• INCHI: 1S/C27H36N6O9/c1-17(26(39)40)31-25(38)20-10-6-12-33(20)22(35)14-28-21(34)13-29-24(37)19-9-5-11-32(19)23(36)15-30-27(41)42-16-18-7-3-2-4-8-18/h2-4,7-8,17,19-20H,5-6,9-16H2,1H3,(H,28,34)(H,29,37)(H,30,41)(H,31,38)(H,39,40)/t17-,19-,20-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OCC3=CC=CC=C3
• Alternate CAS: 13075-38-2
• PubChem CID: 5486160
• MeSH Entry Terms: Cbz-GPGGPA;N-carbobenzoxy-Gly-Pro-Gly-Gly-Pro-Ala;N-carbobenzoxyglycyl-prolyl-glycyl-glycyl-prolyl-alanine

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: Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Alanine and derivatives Benzyloxycarbonyls Pyrrolidinecarboxamides N-acylpyrrolidines Tertiary carboxylic acid amides Carbamate esters Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Proline or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzyloxycarbonyl - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Benzenoid - Monocyclic benzene moiety - Pyrrolidine - Carbamic acid ester - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organic oxygen 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: 588.600 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 13
• Exact Mass: 588.254 Da
• Monoisotopic Mass: 588.254 Da
• Topological Polar Surface Area: 204.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1030.000
• 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