L-Isolecucine 7-amido-4- methylcoumarin trifluoroacetate salt , CAS No.191723-68-9

CAS: 191723-68-9 Cat. No.: L334044 Molecular Weight: 402.36 PubChem CID: 24802239

Synonyms

HY-D1534 | L-Isoleucine 7-amido-4-methylcoumarin trifluoroacetate salt | Rhodium, [(1,2,5,6-eta)-1,5-cyclooctadiene](1,3-dihydro-1,3-dimethyl-2H-benzimidazol-2-ylidene)iodo- | (2S,3S)-2-Amino-3-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)pentanamide trifluor

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

L-Isolecucine 7-amido-4- methylcoumarin trifluoroacetate salt is an enzyme substrate.

Specifications

Synonyms

HY-D1534 | L-Isoleucine 7-amido-4-methylcoumarin trifluoroacetate salt | Rhodium, [(1, 2, 5, 6-eta)-1, 5-cyclooctadiene](1, 3-dihydro-1, 3-dimethyl-2H-benzimidazol-2-ylidene)iodo- | (2S, 3S)-2-Amino-3-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)pentanamide trifluor

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: CCC(C)C(C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C)N.C(=O)(C(F)(F)F)O
• IUPAC Name: (2S,3S)-2-amino-3-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide;2,2,2-trifluoroacetic acid
• InChIKey: XPPJTDCCTDQORL-UXZWUECBSA-N
• INCHI: 1S/C16H20N2O3.C2HF3O2/c1-4-9(2)15(17)16(20)18-11-5-6-12-10(3)7-14(19)21-13(12)8-11;3-2(4,5)1(6)7/h5-9,15H,4,17H2,1-3H3,(H,18,20);(H,6,7)/t9-,15-;/m0./s1
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C)N.C(=O)(C(F)(F)F)O
• PubChem CID: 24802239
• Molecular Weight: 402.36

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 Isoleucine 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: Isoleucine and derivatives
• Alternative Parents: Alpha amino acid amides Coumarins and derivatives 1-benzopyrans N-arylamides Pyranones and derivatives Benzenoids Fatty amides Alpha-halocarboxylic acids Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Alkyl fluorides Organofluorides
• Molecular Framework: Not available
• Substituents: Isoleucine or derivatives - Alpha-amino acid amide - Coumarin - 1-benzopyran - Benzopyran - N-arylamide - Pyranone - Fatty acyl - Benzenoid - Pyran - Fatty amide - Heteroaromatic compound - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Carboxamide group - Lactone - Secondary carboxylic acid amide - Oxacycle - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Primary aliphatic amine - Organooxygen compound - Primary amine - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

• Solubility: Soluble in methanol
• Molecular Weight: 402.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 402.14 Da
• Monoisotopic Mass: 402.14 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 530.000
• 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: 2

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