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L-Valine-1-¹³C - 99 atom% ¹³C, high purity , CAS No.81201-85-6
Basic Description
Synonyms
L-Valine-1-13C, 99 atom % 13C | L-Valine-1-13C, S & P tested, 99 atom % 13C | L-Valine-1-13C | DTXSID40453298 | HY-N0717S4 | MS-22750 | (2S)-2-amino-3-methyl(113C)butanoic acid
Specifications & Purity
≥99 atom% 13C
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
Valine and derivatives
Alternative Parents
L-alpha-amino acids Methyl-branched fatty acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Valine or derivatives - Alpha-amino acid - L-alpha-amino acid - Branched fatty acid - Methyl-branched fatty acid - Fatty acyl - Fatty acid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine 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)-2-amino-3-methyl(113C)butanoic acid
INCHI
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i5+1
InChIKey
KZSNJWFQEVHDMF-TXZHAAMZSA-N
Smiles
CC(C)C(C(=O)O)N
Isomeric SMILES
CC(C)[C@@H]([13C](=O)O)N
Molecular Weight
118.14
Reaxy-Rn
506689
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506689&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
295-300℃ (subl.) (lit.)
Molecular Weight
118.140 g/mol
XLogP3
-2.300
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
118.082 Da
Monoisotopic Mass
118.082 Da
Topological Polar Surface Area
63.300 Ų
Heavy Atom Count
8
Formal Charge
0
Complexity
90.400
Isotope Atom Count
1
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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