H-Orn-AMC - ≥98% , CAS No.98516-75-7

CAS: 98516-75-7 Cat. No.: H1306114 PubChem CID: 7020122

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN)N
• IUPAC Name: (2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide
• InChIKey: MNDZVJYQUMPBPZ-LBPRGKRZSA-N
• INCHI: 1S/C15H19N3O3/c1-9-7-14(19)21-13-8-10(4-5-11(9)13)18-15(20)12(17)3-2-6-16/h4-5,7-8,12H,2-3,6,16-17H2,1H3,(H,18,20)/t12-/m0/s1
• Isomeric SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCN)N
• Alternate CAS: 98516-75-7
• PubChem CID: 7020122

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 1-benzopyrans N-arylamides Pyranones and derivatives Fatty amides Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Coumarin - Benzopyran - 1-benzopyran - N-arylamide - Pyranone - Fatty acyl - Fatty amide - Benzenoid - Pyran - Heteroaromatic compound - Carboxamide group - Lactone - Secondary carboxylic acid amide - Organoheterocyclic compound - Oxacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen 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: 289.330 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 289.143 Da
• Monoisotopic Mass: 289.143 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 436.000
• 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