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L-Aspartic acid-1-¹³C - 99 atom% ¹³C, high purity , CAS No.81201-97-0
Basic Description
Synonyms
(2S)-2-amino(113C)butanedioic acid | HY-N0666S | AKOS040758360 | DTXSID80583962 | L-Aspartic acid-13C | L-(1-~13~C)Aspartic acid | L-Aspartic acid 13C | L-Aspartic acid-1-13C | L-Aspartic acid-1-13C, 99 atom % 13C | MS-22787 | L-Aspartic acid(1-13c)
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
Aspartic acid and derivatives
Alternative Parents
L-alpha-amino acids Fatty acids and conjugates Dicarboxylic acids and derivatives Amino acids Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Aspartic acid or derivatives - Alpha-amino acid - L-alpha-amino acid - Dicarboxylic acid or derivatives - Fatty acid - Amino acid - Carboxylic acid - Organic oxide - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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(113C)butanedioic acid
INCHI
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/i4+1
InChIKey
CKLJMWTZIZZHCS-GZPBOPPUSA-N
Smiles
C(C(C(=O)O)N)C(=O)O
Isomeric SMILES
C([C@@H]([13C](=O)O)N)C(=O)O
Molecular Weight
134.1
Reaxy-Rn
774618
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774618&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
Not applicable
Flash Point(°C)
Not applicable
Melt Point(°C)
>300℃ (dec.) (lit.)
Molecular Weight
134.100 g/mol
XLogP3
-2.800
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
134.041 Da
Monoisotopic Mass
134.041 Da
Topological Polar Surface Area
101.000 Ų
Heavy Atom Count
9
Formal Charge
0
Complexity
133.000
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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