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3-(4-Chlorophenyl)-3-(2-phenylacetamido)propanoic acid - ≥95%, high purity , CAS No.171002-19-0

COA

Grade & Purity:

≥95%

Cas Number: 171002-19-0
PubChem CID: 3683186

In stock

Item Number

P708808

Grouped product items
SKU	Size	Availability	Price	Qty
P708808-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$863.90

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 Beta amino acids 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
Direct Parent	Beta amino acids and derivatives
Alternative Parents	Phenylpropanoic acids Phenylacetamides Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Beta amino acid or derivatives - 3-phenylpropanoic-acid - Phenylacetamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
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	3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
INCHI	InChI=1S/C17H16ClNO3/c18-14-8-6-13(7-9-14)15(11-17(21)22)19-16(20)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,20)(H,21,22)
InChIKey	WHDVSHRTSIEYRK-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)CC(=O)NC(CC(=O)O)C2=CC=C(C=C2)Cl
Isomeric SMILES	C1=CC=C(C=C1)CC(=O)NC(CC(=O)O)C2=CC=C(C=C2)Cl
Alternate CAS	171002-19-0
PubChem CID	3683186

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	317.800 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	317.082 Da
Monoisotopic Mass	317.082 Da
Topological Polar Surface Area	66.400 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	374.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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