[ CAS No. 84624-17-9 ] {[proInfo.proName]}

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Quality Control of [ 84624-17-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 84624-17-9 ]

SDS Specification

Alternatived Products of [ 84624-17-9 ]

Product Citations

Protein semisynthesis reveals plasticity in HECT E3 ubiquitin ligase mechanisms

Jiang, Hanjie ; Miller, Bryant D ; Viennet, Thibault , et al. Nat. Chem.,2024,16,1894-1905. DOI: 10.1038/s41557-024-01576-z PubMed ID: 39030419

Abstract: Lys ubiquitination is catalysed by E3 ubiquitin ligases and is central to the regulation of protein stability and cell signalling in normal and disease states. There are gaps in our understanding of E3 mechanisms, and here we use protein semisynthesis, chemical rescue, microscale thermophoresis and other biochemical approaches to dissect the role of catalytic base/acid function and conformational interconversion in HECT-domain E3 catalysis. We demonstrate that there is plasticity in the use of the terminal side chain or backbone carboxylate for proton transfer in HECT E3 ubiquitin ligases reactions, with yeast Rsp5 orthologues appearing to be possible evolutionary intermediates. We also show that the HECT-domain ubiquitin covalent intermediate appears to eject the E2 conjugating enzyme, promoting catalytic turnover. These fndings provide key mechanistic insights into how protein ubiquitination occurs and provide a framework for understanding E3 functions and regulation.

Purchased from AmBeed: 84624-17-9 ; 121343-82-6 ; 136083-57-3 ; 1007840-62-1

Product Details of [ 84624-17-9 ]

CAS No. :	84624-17-9	MDL No. :	MFCD00062953
Formula :	C₂₀H₂₁NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGNIYGNGCNXHTR-GOSISDBHSA-N
M.W :	339.39	Pubchem ID :	1549479
Synonyms :	Fmoc-D-Val-OH

Calculated chemistry of [ 84624-17-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.79
TPSA :	75.63 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	4.02
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0145 mg/ml ; 0.0000427 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.31
Solubility :	0.00166 mg/ml ; 0.00000489 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.31
Solubility :	0.00165 mg/ml ; 0.00000485 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.78

Safety of [ 84624-17-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 84624-17-9 ]

* 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 [ 84624-17-9 ]

[ 84624-17-9 ] Synthesis Path-Downstream 1~23

1
[ 35661-60-0 ]
[ 35661-39-3 ]
[ 104091-08-9 ]
[ 84624-17-9 ]
Fmoc-D-Trp [ No CAS ]
(R)-4-[(R)-2-Amino-3-(1H-indol-3-yl)-propionylamino]-4-{(S)-1-[(R)-1-((S)-1-hydrazinocarbonyl-3-methyl-butylcarbamoyl)-2-methyl-propylcarbamoyl]-ethylcarbamoyl}-butyric acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 2139 - 2142

2
[ 35661-60-0 ]
[ 104091-08-9 ]
[ 84624-17-9 ]
[ 147-85-3 ]
Fmoc-D-Trp [ No CAS ]
(R)-4-[(R)-2-Amino-3-(1H-indol-3-yl)-propionylamino]-5-{(S)-2-[(R)-1-((S)-1-hydrazinocarbonyl-3-methyl-butylcarbamoyl)-2-methyl-propylcarbamoyl]-pyrrolidin-1-yl}-5-oxo-pentanoic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 2139 - 2142

3
[ 71989-33-8 ]
[ 104091-08-9 ]
[ 84624-17-9 ]
pentanedioic acid mono-(2-{ethyl-[4-(4-nitrophenylazo)-phenyl]amino}-ethyl) ester [ No CAS ]
2-(3-<i>tert</i>-butoxy-2-{4-<i>tert</i>-butoxycarbonyl-2-[4-(2-{ethyl-[4-(4-nitro-phenylazo)-phenyl]-amino}-ethoxycarbonyl)-butyrylamino]-butyrylamino}-propionylamino)-3-methyl-butyric acid [ No CAS ]

Reference： [1]Chemistry - A European Journal,2002,vol. 8,p. 1300 - 1309

4
[ 1160862-48-5 ]
[ 35661-38-2 ]
[ 35661-60-0 ]
[ 104091-08-9 ]
[ 84624-17-9 ]
Fmoc-D-Tyr(O-tBu)-OH [ No CAS ]
N-FMOC-O-tert-butyl-D-threonine [ No CAS ]
C₃₆H₅₆N₈O₁₁ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2009,vol. 131,p. 7917 - 7927

5
[ 1160862-48-5 ]
[ 35661-38-2 ]
[ 35661-60-0 ]
[ 104091-08-9 ]
[ 84624-17-9 ]
Fmoc-D-Tyr(O-tBu)-OH [ No CAS ]
N-α-[(9H-fluoren-9-ylmethoxy)carbonyl]-N^G-(2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl)-D-arginine [ No CAS ]
[ 1160862-39-4 ]

Reference： [1]Journal of the American Chemical Society,2009,vol. 131,p. 7917 - 7927

6
[ 1160862-48-5 ]
[ 35661-38-2 ]
[ 35661-60-0 ]
[ 104091-08-9 ]
[ 84624-17-9 ]
N-FMOC-O-tert-butyl-D-threonine [ No CAS ]
N-α-[(9H-fluoren-9-ylmethoxy)carbonyl]-N^G-(2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl)-D-arginine [ No CAS ]
C₃₃H₅₉N₁₁O₁₀ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2009,vol. 131,p. 7917 - 7927

7
[ 1160862-48-5 ]
[ 35661-38-2 ]
[ 104091-08-9 ]
[ 84624-17-9 ]
Fmoc-D-Tyr(O-tBu)-OH [ No CAS ]
N-FMOC-O-tert-butyl-D-threonine [ No CAS ]
N-α-[(9H-fluoren-9-ylmethoxy)carbonyl]-N^G-(2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl)-D-arginine [ No CAS ]
C₃₆H₅₇N₁₁O₁₁ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2009,vol. 131,p. 7917 - 7927

8
[ 353491-47-1 ]
[ 67-56-1 ]
[ 1730-89-8 ]
[ 178924-05-5 ]
[ 68858-20-8 ]
[ 118904-37-3 ]
[ 71989-35-0 ]
[ 109425-55-0 ]
[ 71989-31-6 ]
[ 84624-17-9 ]
(4S)-MeHex-D-Val-Thr(tBu)-Val-D-Val-D-Pro-Orn(Boc)-D-aIle-D-Dpr(H-Phe-(Z)Dhb-Val)(Me)-D-aIle-D-Val-OH [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2010,p. 2536 - 2543

9
[ 353491-47-1 ]
[ 1730-89-8 ]
[ 178924-05-5 ]
[ 68858-20-8 ]
[ 118904-37-3 ]
[ 71989-35-0 ]
[ 109425-55-0 ]
[ 71989-31-6 ]
[ 84624-17-9 ]
(4S)-MeHex-D-Val-Thr(tBu)-Val-D-Val-D-Pro-Orn(Boc)-D-aIle-D-Dpr(H-Phe-(Z)Dhb-Val)-D-aIle-D-Val-OH [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2010,p. 2536 - 2543

10
[ 1730-89-8 ]
[ 178924-05-5 ]
[ 68858-20-8 ]
[ 118904-37-3 ]
[ 71989-35-0 ]
[ 109425-55-0 ]
[ 71989-31-6 ]
[ 84624-17-9 ]
(4S)-MeHex-D-Val-Thr(tBu)-Val-D-Val-D-Pro-Orn(Boc)-D-aIle-D-Dpr-D-aIle-D-Val-OH [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2010,p. 2536 - 2543

11
Fmoc-Leu-preloaded Wang resin, deprotected [ No CAS ]
[ 35661-60-0 ]
[ 35661-60-0 ]
[ 77128-73-5 ]
[ 84624-17-9 ]
[ 1252661-12-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2010,vol. 18,p. 6822 - 6856

12
C₉H₁₀NO₂Pol [ No CAS ]
[ 122889-11-6 ]
[ 86123-10-6 ]
[ 84624-17-9 ]
[ 135673-97-1 ]
[ 1252661-22-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2010,vol. 18,p. 6822 - 6856

13
Phe-Wang resin [ No CAS ]
[ 122889-11-6 ]
[ 77128-73-5 ]
[ 84624-17-9 ]
[ 135673-97-1 ]
[ 1190394-43-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2010,vol. 18,p. 6822 - 6856

14
C₆H₁₂NO₂Pol [ No CAS ]
[ 35661-60-0 ]
[ 103478-62-2 ]
[ 77128-73-5 ]
[ 84624-17-9 ]
[ 1252661-13-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2010,vol. 18,p. 6822 - 6856

15
C₁₈H₁₇N₂O₃Pol [ No CAS ]
[ 35661-60-0 ]
[ 104091-08-9 ]
[ 84624-17-9 ]
C₂₃H₄₂N₅O₆Pol [ No CAS ]

Reference： [1]Organic Letters,2010,vol. 12,p. 1652 - 1655

16
[ 144-49-0 ]
C₁₉H₁₇NO₇S [ No CAS ]
[ 35661-38-2 ]
[ 35661-60-0 ]
[ 104091-08-9 ]
[ 84624-17-9 ]
Fmoc-D-Tyr(O-tBu)-OH [ No CAS ]
N-FMOC-O-tert-butyl-D-threonine [ No CAS ]
(R)-Bgl-D-Tyr-D-Thr-D-Val-D-Glu-D-Leu-D-Ala-NH₂ FA salt [ No CAS ]