Cyclo(-Glu-Glu) - ≥96% , CAS No.16691-00-2

CAS: 16691-00-2 Cat. No.: C358061 Molecular Weight: 258.23

GRADE & PURITY ≥96%

Synonyms

3-[(2S,5S)-5-(2-carboxyethyl)-3,6-dioxopiperazin-2-yl]propanoic acid | DTXSID50428619 | MFCD00237611 | 2,5-Piperazinedipropanoic acid, 3,6-dioxo-, (2S,5S)- | CYCLO(-GLU-GLU) | AC1OLRH5 | HY-P4615 | J-010318 | 3,3'-((2S,5S)-3,6-Dioxopiperazine-2,5-diyl)dip

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3-[(2S, 5S)-5-(2-carboxyethyl)-3, 6-dioxopiperazin-2-yl]propanoic acid | DTXSID50428619 | MFCD00237611 | 2, 5-Piperazinedipropanoic acid, 3, 6-dioxo-, (2S, 5S)- | CYCLO(-GLU-GLU) | AC1OLRH5 | HY-P4615 | J-010318 | 3, 3'-((2S, 5S)-3, 6-Dioxopiperazine-2, 5-diyl)dip

Specifications & Purity

≥96%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504764761
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764761
• Canonical Smiles: C(CC(=O)O)C1C(=O)NC(C(=O)N1)CCC(=O)O
• IUPAC Name: 3-[(2S,5S)-5-(2-carboxyethyl)-3,6-dioxopiperazin-2-yl]propanoic acid
• InChIKey: NDCKGUDRHBPJAQ-WDSKDSINSA-N
• INCHI: 1S/C10H14N2O6/c13-7(14)3-1-5-9(17)12-6(10(18)11-5)2-4-8(15)16/h5-6H,1-4H2,(H,11,18)(H,12,17)(H,13,14)(H,15,16)/t5-,6-/m0/s1
• Isomeric SMILES: C(CC(=O)O)[C@H]1C(=O)N[C@H](C(=O)N1)CCC(=O)O
• Molecular Weight: 258.23
• Reaxy-Rn: 279486
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=279486&ln=

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

• 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
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: 2,5-dioxopiperazines Dicarboxylic acids and derivatives Secondary carboxylic acid amides Lactams Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Dioxopiperazine - 2,5-dioxopiperazine - 1,4-diazinane - Dicarboxylic acid or derivatives - Piperazine - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

• Sensitivity: Light sensitive；Moisture sensitive
• Refractive Index: n20D1.51 (Predicted)
• Boil Point(°C): 765.97° C at 760 mmHg (Predicted)
• Melt Point(°C): 245.40° C (Predicted)
• Molecular Weight: 258.230 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 258.085 Da
• Monoisotopic Mass: 258.085 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 345.000
• 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