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(R)-2-((tert-butoxycarbonyl)amino)-3-methyl-3-((4-methylbenzyl)thio)butanoic acid - ≥95%, high purity , CAS No.104323-41-3

COA

Grade & Purity:

≥95%

Cas Number: 104323-41-3
Molecular Weight: 353.5
PubChem CID: 14188867

In stock

Item Number

A692098

Grouped product items
SKU	Size	Availability	Price	Qty
A692098-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,154.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Alpha amino acids and derivatives
        Level7 Valine and derivatives

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	Toluenes Thia fatty acids Carbamate esters Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Valine or derivatives - Thia fatty acid - Toluene - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Carbamic acid ester - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic 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
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. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	(2R)-3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
INCHI	InChI=1S/C18H27NO4S/c1-12-7-9-13(10-8-12)11-24-18(5,6)14(15(20)21)19-16(22)23-17(2,3)4/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m1/s1
InChIKey	SIBYHJVDFRKDDV-CQSZACIVSA-N
Smiles	CC1=CC=C(C=C1)CSC(C)(C)C(C(=O)O)NC(=O)OC(C)(C)C
Isomeric SMILES	CC1=CC=C(C=C1)CSC(C)(C)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
PubChem CID	14188867
Molecular Weight	353.5

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	353.500 g/mol
XLogP3	3.700
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	353.166 Da
Monoisotopic Mass	353.166 Da
Topological Polar Surface Area	101.000 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	437.000
Isotope Atom Count	0
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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(R)-2-((tert-butoxycarbonyl)amino)-3-methyl-3-((4-methylbenzyl)thio)butanoic acid - ≥95%, high purity , CAS No.104323-41-3

Basic Description