[ CAS No. 55260-24-7 ] {[proInfo.proName]}

Name: 55260-24-7|Boc-Gln(Xan)-OH|97%
Brand: Ambeed
SKU: A244968
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Quality Control of [ 55260-24-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 55260-24-7 ]

SDS Specification

Alternatived Products of [ 55260-24-7 ]

Product Details of [ 55260-24-7 ]

CAS No. :	55260-24-7	MDL No. :	MFCD00066158
Formula :	C₂₃H₂₆N₂O₆	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HOIIDGIJEPOSLL-INIZCTEOSA-N
M.W :	426.46	Pubchem ID :	15884508
Synonyms :

Calculated chemistry of [ 55260-24-7 ]

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	113.33
TPSA :	113.96 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0451 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (Ali) :	-5.02
Solubility :	0.00411 mg/ml ; 0.00000964 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000711 mg/ml ; 0.00000167 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.87

Safety of [ 55260-24-7 ]

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

Application In Synthesis of [ 55260-24-7 ]

* 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.

Upstream synthesis route of [ 55260-24-7 ]
Downstream synthetic route of [ 55260-24-7 ]

[ 55260-24-7 ] Synthesis Path-Upstream 1~1

1
[ 90-46-0 ]
[ 13726-85-7 ]
[ 55260-24-7 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1983, # 1, p. 65 - 73

[ 55260-24-7 ] Synthesis Path-Downstream 1~88

1
[ 90-46-0 ]
[ 13726-85-7 ]
[ 55260-24-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1983,p. 65 - 73

2
[ 23680-31-1 ]
[ 108-24-7 ]
[ 55260-24-7 ]
C₁₀H₁₈⁽³⁾HNO₄ [ No CAS ]
acetylseryl<3H>valylglutaminamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 3094 - 3102

3
[ 108-24-7 ]
[ 55260-24-7 ]
C₁₀H₁₈⁽³⁾HNO₄ [ No CAS ]
acetyl<3H>valylglutaminamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 3094 - 3102

4
[ 13836-37-8 ]
[ 23680-31-1 ]
[ 55260-24-7 ]
C₁₀H₁₈⁽³⁾HNO₄ [ No CAS ]
Ac₂O [ No CAS ]
acetylarginylseryl<3H>valylglutaminamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 3094 - 3102

5
[ 13836-37-8 ]
[ 23680-31-1 ]
[ 55260-24-7 ]
C₁₀H₁₈⁽³⁾HNO₄ [ No CAS ]
Boc-Phe, Ac₂O [ No CAS ]
acetylphenylalanylarginylseryl<3H>valylglutaminamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 3094 - 3102

6
[ 55260-24-7 ]
[ 291772-85-5 ]
[ 291772-86-6 ]

Reference： [1]Journal of Organic Chemistry,2000,vol. 65,p. 4762 - 4765
[2]Journal of Organic Chemistry,2010,vol. 75,p. 3027 - 3036

7
[ 13139-16-7 ]
[ 73821-97-3 ]
[ 55260-24-7 ]
[ 541-88-8 ]
Boc-PVSVKVGDKVLLPEY-[NH(CH₂)2-S-CH₂-p-C₆H₄-OCH₂-CO-NH-CH₂]-polystyrene resin [ No CAS ]
ClCH₂C(O)-EIQPVSVKVGDKVLLPEY-[NH(CH₂)2-SH] [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2002,vol. 67,p. 5883 - 5890

8
[ 4530-20-5 ]
[ 15761-38-3 ]
[ 13734-34-4 ]
[ 108-24-7 ]
[ 55260-24-7 ]
Boc-RKFLPLFDRVLVERSAAETVTK-[NH(CH₂)2-S-CH₂-p-C₆H₄-OCH₂-CO-NH-CH₂]-polystyrene resin [ No CAS ]
CH₃C(O)-AGQAFRKFLPLFDRVLVERSAAETVTK-[NH(CH₂)2-SH] [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2002,vol. 67,p. 5883 - 5890

9
[ 15761-39-4 ]
[ 13836-37-8 ]
[ 84624-27-1 ]
[ 55260-24-7 ]
Lys-Lys(Lys-)-Lys(Lys(Lys-)-Lys-)-Gly-Arg-Lys-Lys-Arg-Arg-Gln-Arg-Arg-Arg-Pro-Pro-Gln-NH₂ [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 12207 - 12214

10
[ 4530-20-5 ]
[ 13836-37-8 ]
[ 84624-27-1 ]
[ 55260-24-7 ]
Gly-Arg-Lys-Lys-Arg-Arg-Gln-Arg-Arg-Arg-Pro-Pro-Gln-NH₂ [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 12207 - 12214

11
[ 541-41-3 ]
[ 55260-24-7 ]
C₂₆H₃₀N₂O₈ [ No CAS ]

Reference： [1]Combinatorial Chemistry and High Throughput Screening,2010,vol. 13,p. 337 - 351

12
[ 4530-20-5 ]
[ 13139-16-7 ]
[ 13139-15-6 ]
[ 15761-38-3 ]
[ 2488-15-5 ]
[ 7536-55-2 ]
[ 19746-37-3 ]
[ 27144-18-9 ]
[ 13734-34-4 ]
[ 23680-31-1 ]
[ 55260-24-7 ]
mouse saposin C [ No CAS ]

Reference： [1]Tetrahedron Letters,2011,vol. 52,p. 635 - 639

13
[ 13734-41-3 ]
[ 13139-16-7 ]
[ 15761-38-3 ]
[ 27144-18-9 ]
[ 13734-34-4 ]
[ 15260-10-3 ]
[ 13574-13-5 ]
[ 13836-37-8 ]
[ 65420-40-8 ]
[ 55260-24-7 ]
[ 35899-43-5 ]
H-LQIFVKTLTGKTITLEVEPSDTIENVK-SCH₂CH₂CONH₂ [ No CAS ]

Reference： [1]Organic Letters,2012,vol. 14,p. 374 - 377

14
[ 4530-20-5 ]
[ 15761-39-4 ]
[ 13734-41-3 ]
[ 13139-16-7 ]
[ 13139-15-6 ]
[ 15260-10-3 ]
[ 13836-37-8 ]
[ 65420-40-8 ]
[ 55260-24-7 ]
C-terminal sequence of the human immunodeficiency virus-1 proteinase (81-99) [ No CAS ]

Reference： [1]Journal of Peptide Science,2012,vol. 18,p. 199 - 207

15
[ 13734-41-3 ]
[ 13139-16-7 ]
[ 15761-38-3 ]
C₁₆H₂₁N₂O₅Pol [ No CAS ]
[ 73821-95-1 ]
[ 47689-67-8 ]
[ 65420-40-8 ]
[ 55260-24-7 ]
[ 145790-78-9 ]

Reference： [1]Journal of Peptide Science,2012,vol. 18,p. 199 - 207

16
[ 13734-41-3 ]
[ 13139-16-7 ]
[ 15761-38-3 ]
C₂₀H₂₃N₂O₃Pol [ No CAS ]
[ 73821-95-1 ]
[ 47689-67-8 ]
[ 65420-40-8 ]
[ 55260-24-7 ]
H-Val-Gln-Ala-Ala-Ile-Asp-Tyr-Ile-Asn-Gly-NH₂ [ No CAS ]

Reference： [1]Journal of Peptide Science,2012,vol. 18,p. 199 - 207

17
[ 4530-20-5 ]
[ 15761-39-4 ]
[ 15761-38-3 ]
[ 19746-37-3 ]
[ 15260-10-3 ]
C₉H₁₇N₂O₂PolSe [ No CAS ]
[ 73821-95-1 ]
[ 73821-97-3 ]
[ 54613-99-9 ]
[ 55260-24-7 ]
[ 1442458-73-2 ]

Yield	Reaction Conditions	Operation in experiment
		1.43 g of Boc-Ile-PAM resin (0.70 mmol/g, 1 mmol) was swollenin DMF for 1 hour, after which the terminal Boc group was removedwith 2 1 min treatment with neat TFA. The resin wasflow-washed with DMF for 30 s, and neutralized with 2 1 mintreatments with 10% DIEA in DMF (v/v). The neutralized resinwas then flow washed for 30 s with DMF, then 30 s with DCM.10 equiv of DCC (2.063 g, 10 mmol) were dissolved in 5 mL ofDCM and 20 equiv of 3-iodopropionic acid (4.0 g, 20 mmol) weredissolved in 6 mL of DCM. Both solutions were cooled to 0 Cfor 5 min before being combined and allowed to react at 0 C for30 min. The resulting solution containing 3-iodopropionic anhydridewas gravity filtered to remove the dicyclohexylurea precipitate.The residue was then washed with 2 mL of DCM, filtered, andpooled with the 3-iodopropionic anhydride filtrate. The pooled filtrateswere then added to the deprotected neutralized Ile-PAM resinand allowed to couple for 45 min. The resin was drained andwashed with DCM for 30 s. Quantitative ninhydrin test indicated>99% coupling. The resin was then dried under vacuum. Yield:1.49 g (new loading: 0.661 mmol/g, 0.984 mmol) yellowish resin.550 mg (0.661 mmol/g, 0.363 mmol) of the dried acylated resinwas then swollen in 10 mL of anhydrous THF for 1 h. 5 equiv ofKSeCN (262 mg, 1.82 mmol) were added to the swollen resin inTHF. The mixture was then incubated under argon atmosphere at45 C and gently agitated for 22 h (magnetic stirring should be avoided as the stir bar will crush the resin which will later clog theSPPS synthesis vessel frits). The resin was drained and washed extensively with THF and DCM and dried under vacuum. Yield:452 mg (new loading: 0.67 mmol/g, 0.303 mmol) of greyish-whiteresin.The dried resin (450 mg, 0.3 mmol) was re-swollen in 8 mL ofTHF for 1 h, cooled to 0 C on an ice/water bath, and sodium borohydride(37.83 mg, 1 mmol) in 95% (v/v) EtOH/H2O (1 mL) wasadded in one portion. The reaction was placed at 0 C for 1 h withoccasional agitation, drained, and washed with THF, DCM, andDMF.Prior to coupling of the first amino acid, the resin was treatedwith 3 mmol 1,4-dithiothreitol (DTT) in 6 mL DMF for 10 min.The resin was then drained, and without washing, a 10 equivpre-activated mixture of Boc-Xaa-OH (3 mmol), HATU (1140 mg,3 mmol), and 1.038 mL DIEA (6 mmol) in 6 mL of DMF was addedand allowed to couple for 1 h. The resin was then drained andwashed with DMF, and the reduction and coupling steps were performeda second time. The resin was washed with DMF and stepwisesynthesis was subsequently carried out using standard Boc in-situ neutralization protocols as described previously.

Reference： [1]Bioorganic and Medicinal Chemistry,2013,vol. 21,p. 3473 - 3478

18
[ 4530-20-5 ]
[ 13734-41-3 ]
[ 13139-16-7 ]
[ 15761-38-3 ]
[ 27144-18-9 ]
C₉H₁₅NO₅ [ No CAS ]
[ 20887-95-0 ]
[ 47689-67-8 ]
[ 65420-40-8 ]
[ 55260-24-7 ]
C₅₈H₉₂N₁₆O₁₉S₃ [ No CAS ]

Reference： [1]ChemMedChem,2014,vol. 9,p. 1038 - 1046

19
[ 4530-20-5 ]
[ 13734-41-3 ]
[ 13139-16-7 ]
[ 15761-38-3 ]
[ 27144-18-9 ]
C₉H₁₅NO₅ [ No CAS ]
[ 47689-67-8 ]
[ 65420-40-8 ]
[ 55260-24-7 ]
[ 1610353-03-1 ]

Reference： [1]ChemMedChem,2014,vol. 9,p. 1038 - 1046

20
[ 13734-41-3 ]
[ 13139-15-6 ]
[ 15761-38-3 ]
[ 3744-87-4 ]
[ 15260-10-3 ]
[ 13836-37-8 ]
C₁₀₆H₁₅₇ClN₁₉O₂₃PolS [ No CAS ]
[ 73821-95-1 ]
[ 18942-49-9 ]
[ 73821-97-3 ]
[ 6404-28-0 ]
[ 108-24-7 ]
[ 55260-24-7 ]
Boc-C^αMeLeu-OH [ No CAS ]
[ 25024-53-7 ]
cyclo(30−33)[D-Phe¹², Nle^21,38,D-Ala^27,40,Glu³⁰,Lys³³]-acetyl-{human/rat corticotropin releasing factor}(9−41) [ No CAS ]