2,2-Dimethyl-4,7,10-trioxo-3-oxa-5,8,11-triazatridecan-13-oic acid - ≥95% , CAS No.28320-73-2

CAS: 28320-73-2 Cat. No.: D192517 Molecular Weight: 289.29

GRADE & PURITY ≥95%

Synonyms

AKOS015914165 | 2,2-Dimethyl-4,7,10-trioxo-3-oxa-5,8,11-triazatridecan-13-oicacid | SY026379 | AC1177 | BOC-GLY-GLY-GLY-OH | Boc-Gly-Gly-Gly | BP-24097 | n-(n-(n-carboxyglycyl)glycyl)glycine n-tert-butyl ester | Boc-(Gly)3-OH | N-Boc-glycylglycylglycine |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015914165 | 2, 2-Dimethyl-4, 7, 10-trioxo-3-oxa-5, 8, 11-triazatridecan-13-oicacid | SY026379 | AC1177 | BOC-GLY-GLY-GLY-OH | Boc-Gly-Gly-Gly | BP-24097 | n-(n-(n-carboxyglycyl)glycyl)glycine n-tert-butyl ester | Boc-(Gly)3-OH | N-Boc-glycylglycylglycine |

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488196102
• Canonical Smiles: CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)O
• IUPAC Name: 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetic acid
• InChIKey: GHONIQQBOSTHSL-UHFFFAOYSA-N
• INCHI: 1S/C11H19N3O6/c1-11(2,3)20-10(19)14-5-8(16)12-4-7(15)13-6-9(17)18/h4-6H2,1-3H3,(H,12,16)(H,13,15)(H,14,19)(H,17,18)
• Isomeric SMILES: CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)O
• Molecular Weight: 289.29
• Reaxy-Rn: 2006536
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2006536&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 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: N-acyl-alpha amino acids Alpha amino acid amides Carbamate esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-oligopeptide - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Carbamic acid ester - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - 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: 289.290 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 289.127 Da
• Monoisotopic Mass: 289.127 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 388.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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