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Boc-Ala-OH-1-¹³C - 99 atom% ¹³C, high purity , CAS No.201740-78-5
Basic Description
Synonyms
Boc-Ala-OH-1-13C | N-(tert-Butoxycarbonyl)-L-alanine-1-13c,99 atom % 13c | HY-41121S | N-(tert-Butoxycarbonyl)-L-(1-~13~C)alanine | Boc-Ala-OH-1-13C, 99 atom % 13C | (2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid | MS-23026 | DTXSID205
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
Alanine and derivatives
Alternative Parents
Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Alanine or derivatives - Carbamic acid ester - Carbonic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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
Pubchem Sid
504768224
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504768224
IUPAC Name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
INCHI
InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1/i6+1
InChIKey
QVHJQCGUWFKTSE-SANWUMGISA-N
Smiles
CC(C(=O)O)NC(=O)OC(C)(C)C
Isomeric SMILES
C[C@@H]([13C](=O)O)NC(=O)OC(C)(C)C
Molecular Weight
190.2
Reaxy-Rn
1103973
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1103973&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Specific Rotation[α]
[α]20/D −23°, c = 2 in acetic acid
Flash Point(°F)
Not applicable
Flash Point(°C)
Not applicable
Melt Point(°C)
79-83℃ (lit.)
Molecular Weight
190.200 g/mol
XLogP3
0.900
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
190.103 Da
Monoisotopic Mass
190.103 Da
Topological Polar Surface Area
75.600 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
207.000
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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G2305477