Altemicidin , CAS No.125399-82-8

CAS: 125399-82-8 Cat. No.: A1287507 PubChem CID: 11036174

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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: CN1CC2C(CC(C2(C(=O)O)NC(=O)CS(=O)(=O)N)O)C(=C1)C(=O)N
• IUPAC Name: (4aR,6S,7R,7aS)-4-carbamoyl-6-hydroxy-2-methyl-7-[(2-sulfamoylacetyl)amino]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid
• InChIKey: VZRFZUPFQKSXPV-VPFIQFBESA-N
• INCHI: 1S/C13H20N4O7S/c1-17-3-7(11(14)20)6-2-9(18)13(12(21)22,8(6)4-17)16-10(19)5-25(15,23)24/h3,6,8-9,18H,2,4-5H2,1H3,(H2,14,20)(H,16,19)(H,21,22)(H2,15,23,24)/t6-,8+,9-,13+/m0/s1
• Isomeric SMILES: CN1C[C@@H]2[C@@H](C[C@@H]([C@]2(C(=O)O)NC(=O)CS(=O)(=O)N)O)C(=C1)C(=O)N
• Alternate CAS: 125399-82-8
• PubChem CID: 11036174
• MeSH Entry Terms: altemicidin

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 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids
                • Level9 N-acyl-L-alpha-amino acids

• 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 - N-acyl-alpha amino acids and derivatives - N-acyl-alpha amino acids
• Direct Parent: N-acyl-L-alpha-amino acids
• Alternative Parents: Tetrahydropyridines Beta hydroxy acids and derivatives Organosulfonamides Organic sulfonamides Vinylogous amides Aminosulfonyl compounds Trialkylamines Secondary carboxylic acid amides Secondary alcohols Primary carboxylic acid amides Amino acids Cyclic alcohols and derivatives Allylamines Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Enamines Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: N-acyl-l-alpha-amino acid - Beta-hydroxy acid - Tetrahydropyridine - Hydroxy acid - Organic sulfonic acid amide - Organosulfonic acid amide - Cyclic alcohol - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Vinylogous amide - Aminosulfonyl compound - Amino acid - Carboxamide group - Primary carboxylic acid amide - Secondary alcohol - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid - Allylamine - Organoheterocyclic compound - Azacycle - Enamine - Monocarboxylic acid or derivatives - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Alcohol - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Amine - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
• 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: 376.390 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 376.105 Da
• Monoisotopic Mass: 376.105 Da
• Topological Polar Surface Area: 202.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 744.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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