L-Alanine-7-amido-4-methylcoumarin - ≥95% , CAS No.77471-41-1

CAS: 77471-41-1 Cat. No.: L354740 Molecular Weight: 246.266 EC Number: 811-197-5

GRADE & PURITY ≥95%

Synonyms

STL556182 | MFCD00077086 | AKOS015893080 | (2S)-2-amino-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)propanamide | (2S)-2-amino-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-Propanamide | MS-20428 | (S)-2-Amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide | (2S)-2-A

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

STL556182 | MFCD00077086 | AKOS015893080 | (2S)-2-amino-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)propanamide | (2S)-2-amino-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-Propanamide | MS-20428 | (S)-2-Amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide | (2S)-2-A

Specifications & Purity

≥95%

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.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504759886
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759886
• Canonical Smiles: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(C)N
• IUPAC Name: (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)propanamide
• InChIKey: IWSOXHMIRLSLKT-QMMMGPOBSA-N
• INCHI: 1S/C13H14N2O3/c1-7-5-12(16)18-11-6-9(3-4-10(7)11)15-13(17)8(2)14/h3-6,8H,14H2,1-2H3,(H,15,17)/t8-/m0/s1
• Isomeric SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](C)N
• Molecular Weight: 246.266
• Reaxy-Rn: 43876673
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43876673&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
            • Level7 Alpha amino acid amides

• 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 amides
• Alternative Parents: Coumarins and derivatives Alanine and derivatives 1-benzopyrans N-arylamides Pyranones and derivatives Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Coumarin - Alanine or derivatives - Benzopyran - 1-benzopyran - N-arylamide - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Lactone - Oxacycle - Organoheterocyclic compound - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide 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: 246.260 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 246.1 Da
• Monoisotopic Mass: 246.1 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 392.000
• 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