(2S)-Methyl 2-(2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoate is a valine analogue.

Physicochemical Properties

Molecular Formula	C20H30N4O4
Molecular Weight	390.48
Exact Mass	390.227
CAS #	402958-95-6
PubChem CID	56605053
Appearance	White to off-white solid powder
LogP	2.641
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Heavy Atom Count	28
Complexity	555
Defined Atom Stereocenter Count	2
SMILES	O=C([C@]([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])N([H])C(C1C([H])=NC([H])=C([H])N=1)=O)N([H])[C@]([H])(C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
InChi Key	IHXGWJWOFHBXJK-JKSUJKDBSA-N
InChi Code	InChI=1S/C20H30N4O4/c1-20(2,3)16(19(27)28-4)24-18(26)15(13-8-6-5-7-9-13)23-17(25)14-12-21-10-11-22-14/h10-13,15-16H,5-9H2,1-4H3,(H,23,25)(H,24,26)/t15-,16+/m0/s1
Chemical Name	methyl (2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoate
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

ln Vitro	Commercial ergot supplements have been made from amino acids and their derivatives. They affect the release of anabolic hormones, the availability of fuel for activity, the ability to think clearly under pressure, and the prevention of muscular damage brought on by exertion. They are regarded as advantageous synergistic food ingredients [1].
References	[1]. Effects of amino acid derivatives on physical, mental, and physiological activities. Crit Rev Food Sci Nutr. 2015;55(13):1793-1144.

Solubility Data

Solubility (In Vitro)

DMSO: 33.33 mg/mL (85.36 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.40 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.5610 mL	12.8048 mL	25.6095 mL
	5 mM	0.5122 mL	2.5610 mL	5.1219 mL
	10 mM	0.2561 mL	1.2805 mL	2.5610 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.