[ CAS No. 26462-22-6 ] {[proInfo.proName]}

Name: 26462-22-6|H-Ile-Leu-OH|95%
Brand: Ambeed
SKU: A349344
Rating: 92 (27 reviews)

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2D 3D

Structure of 26462-22-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 26462-22-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 26462-22-6 ]

SDS Specification

Alternatived Products of [ 26462-22-6 ]

Product Details of [ 26462-22-6 ]

CAS No. :	26462-22-6	MDL No. :	MFCD00190933
Formula :	C₁₂H₂₄N₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWBXCSQZLLIOCI-GUBZILKMSA-N
M.W :	244.33	Pubchem ID :	7019083
Synonyms :

Calculated chemistry of [ 26462-22-6 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	67.28
TPSA :	92.42 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	-1.71
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	0.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.25
Solubility :	435.0 mg/ml ; 1.78 mol/l
Class :	Highly soluble
Log S (Ali) :	0.28
Solubility :	468.0 mg/ml ; 1.92 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	8.59 mg/ml ; 0.0352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.87

Safety of [ 26462-22-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 26462-22-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 26462-22-6 ]

[ 26462-22-6 ] Synthesis Path-Downstream 1~13

1
[ 38972-95-1 ]
[ 26462-22-6 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen; acetic acid In methanol; water

Reference： [1]Okumura,Y.; Sakurai,A. [Bulletin of the Chemical Society of Japan, 1973, vol. 46, p. 2190 - 2193]

3
[ 2666-93-5 ]
[ 26462-22-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: (i) ClCO₂Et, Et₃N, CHCl₃, (ii) /BRN= 1722045/ 2: aq. NaOH / acetone 3: H₂, AcOH / Pd / methanol; H₂O
	Multi-step reaction with 4 steps 1: dicyclohexyl-carbodiimide / tetrahydrofuran / 20 h / 0 - 20 °C 2: sodium hydroxide / water; ethanol / 10 h 3: hydrogenchloride / 1,4-dioxane / 5 h 4: triethylamine / methanol; dichloromethane / 2 h

Reference： [1]Okumura,Y.; Sakurai,A. [Bulletin of the Chemical Society of Japan, 1973, vol. 46, p. 2190 - 2193]
[2]Gaidukevich; Popova; Zubreichuk; Knizhnikov [Russian Journal of Organic Chemistry, 2015, vol. 51, # 5, p. 615 - 618][Zh. Org. Khim., 2015, vol. 51, # 5, p. 637 - 640,4]

4
[ 3160-59-6 ]
[ 26462-22-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: (i) ClCO₂Et, Et₃N, CHCl₃, (ii) /BRN= 1722045/ 2: aq. NaOH / acetone 3: H₂, AcOH / Pd / methanol; H₂O

Reference： [1]Okumura,Y.; Sakurai,A. [Bulletin of the Chemical Society of Japan, 1973, vol. 46, p. 2190 - 2193]

5
[ 4818-03-5 ]
[ 26462-22-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: aq. NaOH / acetone 2: H₂, AcOH / Pd / methanol; H₂O

Reference： [1]Okumura,Y.; Sakurai,A. [Bulletin of the Chemical Society of Japan, 1973, vol. 46, p. 2190 - 2193]

6
[ 35661-60-0 ]
[ 71989-23-6 ]
[ 26462-22-6 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: Fmoc-Leu-OH With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 0.5h; Stage #2: With N-ethyl-N,N-diisopropylamine In methanol; dichloromethane Stage #3: Fmoc-Ile-OH Further stages;	3.12.1. Synthesis of Dipeptides General procedure: Synthesis protocol for automated solid phase peptide synthesis: Automated solid-phase peptide synthesis was performed in 50 μmol scale. Loading: To a 10 mL syringe reactor with frit and cap were added 1 g of tritylchloride (TCP) resin (1.56 mmol/g) and 7 mL dry DCM. The resin was pre-swollen for 10 min and the solvent was removed by evaporation in vacuum. A mixture of the amino acid (0.6 mmol) and 3 equivalents of DIPEA dissolved in 5 mL dry DCM was added to the resin. The syringe was agitated for 30 min at room temperature. The solution was removed and the resin was washed (2 × 5 mL DMF, 2 × 5 mL DCM). Capping of non-reacted functional groups of the resin was performed with DCM, methanol and DIPEA 80:15:5 (2 × 10 mL, 10 min). After washing (5 × 5 mL DMF), Fmoc-removal was achieved with DMF/piperidine (4:1, 5 mL, 1 × 2 min, 1 × 20 min). After final washing (2 × 5 mL DMF, 1 × 5 mL methanol, 3 × 5 mL DCM), the resin was dried in vacuo. Coupling of Fmoc/tBu-protected amino acids: To 100 mg of the resin (~0.5 mmol/g), a 0.15 M solution of the amino acid in DMF (3 eq relative to resin loading) was added. After addition of a 0.3 M solution of DIPEA in DMF (3 eq) and a 0.15 M solution of HATU in DMF (3 eq), the reaction solution was mixed for 60 min. A second coupling was performed for 60 min. Finally, the resin was washed with DMF (6 × 2.5 mL). Fmoc removal: DMF/piperidine (4:1, 2.5 mL) was added to the resin and mixed for 2.5 min. The procedure was repeated 4 times. The resin was washed with DMF (5 × 2.5 mL), then DCM (5 × 2 mL). Global deprotection: The resin was transferred to a 5 mL syringe with frit and cap. After addition of the cleavage cocktail (TFA, H2O 90:10), the syringe was shaken for 2 h. The cleaving solution was collected and the resin was washed with MeOH (2 × 3 mL). The combined fractions were concentrated in vacuo.

Reference： [1]Pesic, Alexander; Baumann, Heike I.; Kleinschmidt, Katrin; Ensle, Paul; Wiese, Jutta; Suessmuth, Roderich D.; Imhoff, Johannes F. [Marine Drugs, 2013, vol. 11, # 12, p. 4834 - 4857]

7
[ 26462-22-6 ]
[ 2343-74-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: acetyl chloride / 3 h / 21 °C 2: dichloromethane / 0.25 h / 21 - 110 °C

8
[ 67-56-1 ]
[ 26462-22-6 ]
[ 54793-59-8 ]

Yield	Reaction Conditions	Operation in experiment
	With acetyl chloride at 21℃; for 3h;	3.11.2. Dipeptide Analysis as N-Trifluoroacetyl Methyl Dipeptide Derivatives General procedure: To the samples a total volume of 360 μL acetyl chloride:methanol (v:v, 60:300 μL) were added in Reacti-Vials sealed and derivatized for 3 h at room temperature (21 °C). The excess of reaction mixture was evaporated in a gentle steam of nitrogen. To the dry residues 50 μL trifluoroacetic anhydride (TFAA) and 100 μL dichloromethane (DCM) were added and derivatized for 10 min at room temperature (21 °C) and then 5 min at 110 °C. The samples were cooled down to room temperature (21 °C) and again dried in a steam of nitrogen and finally dissolved in 100 μL DCM.

9
[ 759-78-4 ]
[ 2666-93-5 ]
[ 26462-22-6 ]