methyl (2R)-2-[(2-chloro-5-nitro-pyrimidin-4-yl)-cyclopentyl-amino]butanoate - ≥97% , CAS No.755039-53-3

CAS: 755039-53-3 Cat. No.: M678155 Molecular Weight: 342.78 PubChem CID: 58405447

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Product Properties

• ALogP: 3.6

Names and Identifiers

• Canonical Smiles: CC[C@H](C(=O)OC)N(C1CCCC1)C2=NC(=NC=C2[N+](=O)[O-])Cl
• InChIKey: GXVLUDDQFWMGHW-SNVBAGLBSA-N
• INCHI: 1S/C14H19ClN4O4/c1-3-10(13(20)23-2)18(9-6-4-5-7-9)12-11(19(21)22)8-16-14(15)17-12/h8-10H,3-7H2,1-2H3/t10-/m1/s1
• Isomeric SMILES: CC[C@H](C(=O)OC)N(C1CCCC1)C2=NC(=NC=C2[N+](=O)[O-])Cl
• PubChem CID: 58405447
• Molecular Weight: 342.78

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Nitroaromatic compounds Dialkylarylamines 2-halopyrimidines Aminopyrimidines and derivatives Fatty acid esters Aryl chlorides Imidolactams Methyl esters Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic zwitterions Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Nitroaromatic compound - Dialkylarylamine - Aminopyrimidine - 2-halopyrimidine - Fatty acid ester - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Imidolactam - Fatty acyl - Heteroaromatic compound - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 342.780 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 342.109 Da
• Monoisotopic Mass: 342.109 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 427.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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