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2-Amino-2-ethyl-hexanoic acid ethyl ester , CAS No.152802-65-8
Basic Description
Synonyms
ETHYL 2-AMINO-2-ETHYLHEXANOATE | 152802-65-8 | 2-Amino-2-ethyl-hexanoic acid ethyl ester | 2-Amino-2-ethylhexanoic acid ethyl ester | (+/-)-Ethyl 2-amino-2-ethylhexanoate | Ethyl 2-ethylnorleucinate | SCHEMBL485688 | Ethyl-2-amino-2-ethylhexanoate | ethyl 2-amino-2-ethyl
Storage Temp
Room temperature
Shipped In
Normal
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
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Alpha-amino acid or derivatives - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Amine - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
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
ethyl 2-amino-2-ethylhexanoate
INCHI
InChI=1S/C10H21NO2/c1-4-7-8-10(11,5-2)9(12)13-6-3/h4-8,11H2,1-3H3
InChIKey
PUFPKUWTAGCFPT-UHFFFAOYSA-N
Smiles
CCCCC(CC)(C(=O)OCC)N
Isomeric SMILES
CCCCC(CC)(C(=O)OCC)N
Molecular Weight
187.28
Reaxy-Rn
7165591
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7165591&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
187.280 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
7
Exact Mass
187.157 Da
Monoisotopic Mass
187.157 Da
Topological Polar Surface Area
52.300 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
159.000
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
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