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(S)-5-Amino-2-((R)-2-chloropropanamido)-5-oxopentanoic acid - ≥97%, high purity , CAS No.159141-33-0
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
Direct Parent
Glutamine and derivatives
Alternative Parents
N-acyl-L-glutamines Halogenated fatty acids Fatty amides Secondary carboxylic acid amides Primary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
Molecular Framework
Aliphatic acyclic compounds
Substituents
Glutamine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - N-acyl-l-glutamine - Halogenated fatty acid - Fatty amide - Fatty acid - Fatty acyl - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid - Monocarboxylic acid or derivatives - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alkyl chloride - Organochloride - Organonitrogen compound - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as glutamine and derivatives. These are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
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)-5-amino-2-[[(2R)-2-chloropropanoyl]amino]-5-oxopentanoic acid
INCHI
InChI=1S/C8H13ClN2O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5+/m1/s1
InChIKey
JAKFXLPGGKWCLJ-UHNVWZDZSA-N
Smiles
CC(C(=O)NC(CCC(=O)N)C(=O)O)Cl
Isomeric SMILES
C[C@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)Cl
PubChem CID
15225752
Molecular Weight
236.66
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
236.650 g/mol
XLogP3
-0.600
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
Exact Mass
236.056 Da
Monoisotopic Mass
236.056 Da
Topological Polar Surface Area
109.000 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
269.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
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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