Octopine - ≥95% , CAS No.34522-32-2

CAS: 34522-32-2 Cat. No.: O1056775 Molecular Weight: 246.26 PubChem CID: 108172

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(CCCN=C(N)N)C(=O)O
• IUPAC Name: (2S)-2-[[(1R)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• InChIKey: IMXSCCDUAFEIOE-RITPCOANSA-N
• INCHI: 1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1
• Isomeric SMILES: C[C@H](C(=O)O)N[C@@H](CCCN=C(N)N)C(=O)O
• PubChem CID: 108172
• Molecular Weight: 246.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Arginine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Arginine and derivatives
• Alternative Parents: Alanine and derivatives L-alpha-amino acids D-alpha-amino acids Fatty acids and conjugates Dicarboxylic acids and derivatives Guanidines Amino acids Dialkylamines Carboxylic acids Carboximidamides Organopnictogen compounds Organic oxides Imines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Arginine or derivatives - Alanine or derivatives - Alpha-amino acid - D-alpha-amino acid - L-alpha-amino acid - Dicarboxylic acid or derivatives - Fatty acid - Amino acid - Guanidine - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Carboximidamide - Organooxygen compound - Organonitrogen compound - Imine - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Amine - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as arginine and derivatives. These are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: guanidines - secondary amino compound - amino dicarboxylic acid - amino acid opine - D-arginine derivative

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: 246.260 g/mol
• XLogP3: -3.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 246.133 Da
• Monoisotopic Mass: 246.133 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 301.000
• 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