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(S)-3-((tert-Butoxycarbonyl)amino)-3-(2，4-dichlorophenyl)propanoic acid - ≥97%, high purity , CAS No.499995-81-2

COA

Grade & Purity:

≥97%

Cas Number: 499995-81-2
Molecular Weight: 334.2
PubChem CID: 7014958

In stock

Item Number

A710052

Grouped product items
SKU	Size	Availability	Price	Qty
A710052-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$19.90
A710052-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$43.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Phenylpropanoic acids

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Phenylpropanoic acids
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanoic acids
Alternative Parents	Dichlorobenzenes Aryl chlorides Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	3-phenylpropanoic-acid - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
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	(3S)-3-(2,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
INCHI	InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(7-12(18)19)9-5-4-8(15)6-10(9)16/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKey	FYFDBWTUQWRLDK-NSHDSACASA-N
Smiles	CC(C)(C)OC(=O)NC(CC(=O)O)C1=C(C=C(C=C1)Cl)Cl
Isomeric SMILES	CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1=C(C=C(C=C1)Cl)Cl
PubChem CID	7014958
Molecular Weight	334.2

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	334.200 g/mol
XLogP3	3.200
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	333.053 Da
Monoisotopic Mass	333.053 Da
Topological Polar Surface Area	75.600 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	384.000
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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