CID 9906849 - ≥98% , CAS No.140686-92-6

CAS: 140686-92-6 Cat. No.: C991611 Molecular Weight: 359.420

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(CCCN=C(N)N)CCC(=O)NCC(CC(=O)NCCC(=O)O)O
• IUPAC Name: 3-[[4-[7-(diaminomethylideneamino)heptanoylamino]-3-hydroxybutanoyl]amino]propanoic acid
• InChIKey: IFBKFXWWJPFRDV-UHFFFAOYSA-N
• INCHI: 1S/C15H29N5O5/c16-15(17)19-7-4-2-1-3-5-12(22)20-10-11(21)9-13(23)18-8-6-14(24)25/h11,21H,1-10H2,(H,18,23)(H,20,22)(H,24,25)(H4,16,17,19)
• Molecular Weight: 359.420

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 Beta amino acids 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: N-acyl amines Secondary alcohols Guanidines Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboxylic acid amides Carboximidamides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta amino acid or derivatives - Fatty acyl - N-acyl-amine - Fatty amide - Secondary alcohol - Guanidine - Carboxamide group - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta 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: 359.420 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 14
• Exact Mass: 359.217 Da
• Monoisotopic Mass: 359.217 Da
• Topological Polar Surface Area: 180.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 452.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1