Glycyl-arginyl-glycyl-aspartic acid , CAS No.97461-81-9

CAS: 97461-81-9 Cat. No.: G926913 PubChem CID: 126679

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)NC(=O)CN)CN=C(N)N
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
• InChIKey: SEFVRKXJJPMVHQ-YUMQZZPRSA-N
• INCHI: 1S/C14H25N7O7/c15-5-9(22)20-7(2-1-3-18-14(16)17)12(26)19-6-10(23)21-8(13(27)28)4-11(24)25/h7-8H,1-6,15H2,(H,19,26)(H,20,22)(H,21,23)(H,24,25)(H,27,28)(H4,16,17,18)/t7-,8-/m0/s1
• Isomeric SMILES: C(C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)CN)CN=C(N)N
• Alternate CAS: 97461-81-9
• PubChem CID: 126679
• MeSH Entry Terms: Gly-Arg-Gly-Asp;glycyl-arginyl-glycyl-aspartic acid;GRGD peptide

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: Aspartic acid and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides N-acyl amines Fatty acids and conjugates Dicarboxylic acids and derivatives Secondary carboxylic acid amides Guanidines Amino acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Carboximidamides Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-oligopeptide - Aspartic acid or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Fatty acyl - Fatty acid - N-acyl-amine - Fatty amide - Dicarboxylic acid or derivatives - Amino acid - Secondary carboxylic acid amide - Guanidine - Carboxamide group - Amino acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aliphatic acyclic 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: 403.390 g/mol
• XLogP3: -6.600
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 13
• Exact Mass: 403.182 Da
• Monoisotopic Mass: 403.182 Da
• Topological Polar Surface Area: 252.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 619.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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