Skip to the beginning of the images gallery

benzyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate，4-methylbenzenesulfonic acid - ≥98%, high purity , CAS No.16964-83-3

COA

Grade & Purity:

≥98%

Cas Number: 16964-83-3
Molecular Weight: 542.66
MDL number: MFCD06658156
PubChem CID: 53230052

In stock

Item Number

B770717

Grouped product items
SKU	Size	Availability	Price	Qty
B770717-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$251.90
B770717-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$858.90

Basic Description

Specifications & Purity	≥98%
Storage Temp	Room temperature
Shipped In	Normal

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 Alpha amino acid esters

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	Alpha amino acid esters
Alternative Parents	p-Methylbenzenesulfonates Tosyl compounds Benzyloxycarbonyls 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Fatty acid esters Sulfonyls Organosulfonic acids Carbamate esters Carboxylic acid esters Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
Molecular Framework	Not available
Substituents	Alpha-amino acid ester - P-methylbenzenesulfonate - Benzyloxycarbonyl - Benzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Fatty acid ester - Toluene - Benzenoid - Fatty acyl - Monocyclic benzene moiety - Carbamic acid ester - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Primary aliphatic amine - Organic nitrogen compound - Primary amine - Carbonyl group - Organopnictogen compound - Amine - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
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	benzyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
INCHI	InChI=1S/C21H26N2O4.C7H8O3S/c22-19(20(24)26-15-17-9-3-1-4-10-17)13-7-8-14-23-21(25)27-16-18-11-5-2-6-12-18;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25);2-5H,1H3,(H,8,9,10)/t19-;/m0./s1
InChIKey	PPZYKJHWKVREOQ-FYZYNONXSA-N
Smiles	CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)C(CCCCNC(=O)OCC2=CC=CC=C2)N
Isomeric SMILES	CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)[C@H](CCCCNC(=O)OCC2=CC=CC=C2)N
PubChem CID	53230052
Molecular Weight	542.66

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	542.600 g/mol
XLogP3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	13
Exact Mass	542.209 Da
Monoisotopic Mass	542.209 Da
Topological Polar Surface Area	153.000 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	638.000
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	2

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration