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(S)-2-Aminooctanedioic acid - ≥97%, high purity , CAS No.4254-88-0
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
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 - Alpha amino acids
Direct Parent
L-alpha-amino acids
Alternative Parents
Medium-chain fatty acids Amino fatty acids Dicarboxylic acids and derivatives Amino acids Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
L-alpha-amino acid - Medium-chain fatty acid - Amino fatty acid - Dicarboxylic acid or derivatives - Fatty acid - Fatty acyl - Amino acid - Carboxylic acid - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are 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.
Names and Identifiers
IUPAC Name
(2S)-2-aminooctanedioic acid
INCHI
InChI=1S/C8H15NO4/c9-6(8(12)13)4-2-1-3-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKey
YOFPFYYTUIARDI-LURJTMIESA-N
Smiles
C(CCC(C(=O)O)N)CCC(=O)O
Isomeric SMILES
C(CC[C@@H](C(=O)O)N)CCC(=O)O
PubChem CID
7009575
Molecular Weight
189.211
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
189.210 g/mol
XLogP3
-2.200
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
7
Exact Mass
189.1 Da
Monoisotopic Mass
189.1 Da
Topological Polar Surface Area
101.000 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
181.000
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
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