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

CAS: 16691-00-2 Cat. No.: C358061 분자식: C₁₀H₁₄N₂O₆ 분자량: 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

동의어

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

사양 및 순도

≥96%

보관 조건

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

배송

Ice chest + Ice pads

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순수함

≥96%

이름과 식별자

• Pubchem Sid: 504764761
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764761
• 정식 스마일: 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
• 이성체 SMILES: C(CC(=O)O)[C@H]1C(=O)N[C@H](C(=O)N1)CCC(=O)O
• 분자량: 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
    • 분류 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
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 감도: Light sensitive；Moisture sensitive
• 굴절률: n20D1.51 (Predicted)
• 끓는점(°C): 765.97° C at 760 mmHg (Predicted)
• 녹는점(°C): 245.40° C (Predicted)
• 분자량: 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