[ CAS No. 138021-87-1 ] {[proInfo.proName]}

Name: 138021-87-1|Fmoc-Cys(Me)-OH|98%
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Quality Control of [ 138021-87-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 138021-87-1 ]

SDS Specification

Alternatived Products of [ 138021-87-1 ]

Product Details of [ 138021-87-1 ]

CAS No. :	138021-87-1	MDL No. :	MFCD00237014
Formula :	C₁₉H₁₉NO₄S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SKNJDZVHMNQAGO-KRWDZBQOSA-N
M.W :	357.42	Pubchem ID :	7019705
Synonyms :		Chemical Name :	Fmoc-Cys(Me)-OH

Calculated chemistry of [ 138021-87-1 ]

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.57
TPSA :	100.93 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0368 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (Ali) :	-5.14
Solubility :	0.00261 mg/ml ; 0.0000073 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00148 mg/ml ; 0.00000415 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.69

Safety of [ 138021-87-1 ]

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

Application In Synthesis of [ 138021-87-1 ]

* 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 [ 138021-87-1 ]

[ 138021-87-1 ] Synthesis Path-Downstream 1~46

1
[ 126771-40-2 ]
[ 138021-87-1 ]
(R)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-methylsulfanyl-propionic acid 4-(2,4-dichloro-phenoxycarbonylmethoxy)-benzyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 3h; Ambient temperature;

Reference： [1]Bernatowicz, Michael S.; Kearney, Thomas; Neves, Richard S.; Koester, Hubert [Tetrahedron Letters, 1989, vol. 30, # 33, p. 4341 - 4344]

2
[ 1187-84-4 ]
[ 28920-43-6 ]
[ 138021-87-1 ]

Reference： [1]Tetrahedron Letters,1999,vol. 40,p. 5429 - 5432
[2]Journal of the American Chemical Society,2001,vol. 123,p. 5892 - 5899

3
[ 138021-87-1 ]
[ 246849-01-4 ]

Yield	Reaction Conditions	Operation in experiment
91%	With thionyl chloride In dichloromethane
91%	With thionyl chloride In dichloromethane for 1h; Heating;

Reference： [1]Hart, David J.; Magomedov, Nabi [Tetrahedron Letters, 1999, vol. 40, # 30, p. 5429 - 5432]
[2]Hart; Magomedov [Journal of the American Chemical Society, 2001, vol. 123, # 25, p. 5892 - 5899]

4
[ 138021-87-1 ]
[ 543-27-1 ]
C₂₄H₂₇NO₆S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 4-methyl-morpholine In tetrahydrofuran at -20℃; for 0.333333h;

Reference： [1]Babu, Vommina V. Suresh; Ananda, Kuppanna; Vasanthakumar, Ganga-Ramu [Journal of the Chemical Society. Perkin transactions I, 2000, # 24, p. 4328 - 4331]

5
[ 50-00-0 ]
[ 138021-87-1 ]
4-methylsulfanylmethyl-5-oxo-oxazolidine-3-carboxylic acid 9H-fluoren-9-ylmethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95%	With toluene-4-sulfonic acid In toluene for 0.05h; Microwave irradation;

Reference： [1]Tantry, Subramanyam J.; Kantharaju; Suresh Babu, Vommina V. [Tetrahedron Letters, 2002, vol. 43, # 51, p. 9461 - 9462]

6
[ 123-75-1 ]
[ 50-00-0 ]
[ 138021-87-1 ]
[ 107-15-3 ]
Fmoc-3,4-difluorophenylalanine [ No CAS ]
[1-(2,6-dichloro-benzyl)-1H-indol-6-yl]-carbamic acid 4-nitro-phenyl ester [ No CAS ]
N-[1-(2-amino-ethylcarbamoyl)-2-methylsulfanyl-ethyl]-2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multistep reaction;

Reference： [1]Zhang, Han-Cheng; White, Kimberly B.; McComsey, David F.; Addo, Michael F.; Andrade-Gordon, Patricia; Derian, Claudia K.; Oksenberg, Donna; Maryanoff, Bruce E. [Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 13, p. 2199 - 2203]

7
[ 138021-87-1 ]
Fmoc-Cys((O)Me)-OH [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95%	With sodium periodate In methanol; water at 20℃; for 1.5h;

Reference： [1]Matteucci, Mizio; Bhalay, Gurdip; Bradley, Mark [Organic Letters, 2003, vol. 5, # 3, p. 235 - 237]

8
[ 138021-87-1 ]
Fmoc-Cys((O₂)Me)-OH [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
96%	With Oxone In methanol; water at 20℃; for 1.5h;

Reference： [1]Matteucci, Mizio; Bhalay, Gurdip; Bradley, Mark [Organic Letters, 2003, vol. 5, # 3, p. 235 - 237]

Yield	Reaction Conditions	Operation in experiment
	With trifluoroacetate In dichloromethane; water

10
[ 2466-76-4 ]
[ 68858-20-8 ]
[ 35661-39-3 ]
[ 138021-87-1 ]
(3S)-3-((2S)-2-[((2S)-2-[(2R)-2-(Acetylamino)-3-(methylsulfonyl)propanoyl]aminopropanoyl)amino]-3-methylbutanoylamino)-4-oxo-7-phenylheptanoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
6 mg	Multistep reaction;

Reference： [1]Grimm, Erich L.; Roy, Bruno; Aspiotis, Renee; Bayly, Christopher I.; Nicholson, Donald W.; Rasper, Dita M.; Renaud, Johanne; Roy, Sophie; Tam, John; Tawa, Paul; Vaillancourt, John P.; Xanthoudakis, Steven; Zamboni, Robert J. [Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 845 - 851]

11
C₂₁H₂₁NO₄S [ No CAS ]
[ 108-24-7 ]
[ 71989-20-3 ]
[ 138021-87-1 ]
[ 210754-59-9 ]
KNI-10140 [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multistep reaction.;

Reference： [1]Kimura, Tooru; Nguyen, Jeffrey-Tri; Maegawa, Hikoichiro; Nishiyama, Keiji; Arii, Yasuhiro; Matsui, Yasuko; Hayashi, Yoshio; Kiso, Yoshiaki [Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 12, p. 3276 - 3280]

12
C₂₁H₂₁NO₄S [ No CAS ]
[ 108-24-7 ]
[ 71989-28-1 ]
[ 138021-87-1 ]
[ 210754-59-9 ]
KNI-10148 [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multistep reaction.;

13
[ 138021-87-1 ]
[ 246849-00-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 91 percent / SOCl₂ / CH₂Cl₂ / 1 h / Heating 2: 96 percent / aq. NaHCO₃ / CH₂Cl₂ / 0.25 h / 20 °C 3: 80 percent / Ph₃P; I₂; DIPEA / CH₂Cl₂ / 5 h / 20 °C
	Multi-step reaction with 3 steps 1: 91 percent / SOCl₂ / CH₂Cl₂ 2: 96 percent / NaHCO₃ / H₂O; CH₂Cl₂ 3: 80 percent / Ph₃P; I₂; i-Pr₂NEt / CH₂Cl₂

Reference： [1]Hart; Magomedov [Journal of the American Chemical Society, 2001, vol. 123, # 25, p. 5892 - 5899]
[2]Hart, David J.; Magomedov, Nabi [Tetrahedron Letters, 1999, vol. 40, # 30, p. 5429 - 5432]

14
[ 138021-87-1 ]
[ 246849-02-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: 91 percent / SOCl₂ / CH₂Cl₂ / 1 h / Heating 2: 96 percent / aq. NaHCO₃ / CH₂Cl₂ / 0.25 h / 20 °C 3: 80 percent / Ph₃P; I₂; DIPEA / CH₂Cl₂ / 5 h / 20 °C 4: 76 percent / Li[Me₃AlSPh] / tetrahydrofuran; hexane; toluene / 48 h / -25 - -10 °C
	Multi-step reaction with 4 steps 1: 91 percent / SOCl₂ / CH₂Cl₂ 2: 96 percent / NaHCO₃ / H₂O; CH₂Cl₂ 3: 80 percent / Ph₃P; I₂; i-Pr₂NEt / CH₂Cl₂ 4: 76 percent / [Me₃AlSPh]Li / tetrahydrofuran / 36 h / -78 - -10 °C

15
[ 138021-87-1 ]
[ 246848-99-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 91 percent / SOCl₂ / CH₂Cl₂ / 1 h / Heating 2: 96 percent / aq. NaHCO₃ / CH₂Cl₂ / 0.25 h / 20 °C
	Multi-step reaction with 2 steps 1: 91 percent / SOCl₂ / CH₂Cl₂ 2: 96 percent / NaHCO₃ / H₂O; CH₂Cl₂

16
[ 138021-87-1 ]
Fmoc-Cys(Me)-N₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: N-methylmorpholine / tetrahydrofuran / 0.33 h / -20 °C 2: aq. NaN₃ / tetrahydrofuran / 0.5 h / 0 °C

Reference： [1]Babu, Vommina V. Suresh; Ananda, Kuppanna; Vasanthakumar, Ganga-Ramu [Journal of the Chemical Society. Perkin transactions I, 2000, # 24, p. 4328 - 4331]

17
[ 138021-87-1 ]
[ 824-94-2 ]
[ 1092539-88-2 ]

Yield	Reaction Conditions	Operation in experiment
69%	With caesium carbonate In N,N-dimethyl-formamide at 20℃; for 4h; Inert atmosphere;

Reference： [1]Barinka, Cyril; Byun, Youngjoo; Dusich, Crystal L.; Banerjee, Sangeeta R.; Chen, Ying; Castanares, Mark; Kozikowski, Alan P.; Mease, Ronnie C.; Pomper, Martin G.; Lubkowski, Jacek [Journal of Medicinal Chemistry, 2008, vol. 51, # 24, p. 7737 - 7743]

18
[ 13139-15-6 ]
[ 68858-20-8 ]
[ 35661-60-0 ]
N-Fmoc-Tyr-OH [ No CAS ]
[ 132388-59-1 ]
[ 138021-87-1 ]
Leu-Asn-Tyr-Met-Val-Leu-NH₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: Fmoc-Leu-OH With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine solid phase reaction; Stage #2: With piperidine In N,N-dimethyl-formamide solid phase reaction; Stage #3: <i>N</i>-<i>tert</i>-butoxycarbonyl-<i>L</i>-leucine; Fmoc-Val-OH; N-Fmoc-Tyr-OH; L-Asn(Trt); N-Fmoc-S-methyl-L-cysteine Further stages;

Reference： [1]Location in patent: experimental part Teichmann, Kathleen; Niksch, Tobias; Wieligmann, Karin; Zacharias, Martin; Imhof, Diana [Protein and Peptide Letters, 2010, vol. 17, # 7, p. 809 - 816]

19
[ 13139-15-6 ]
[ 68858-20-8 ]
[ 35661-60-0 ]
N-Fmoc-Tyr-OH [ No CAS ]
[ 132388-59-1 ]
[ 138021-87-1 ]
Leu-Asn-Tyr(PO₃H₂)-Met-Val-Leu-NH₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: Fmoc-Leu-OH With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine solid phase reaction; Stage #2: With piperidine In N,N-dimethyl-formamide solid phase reaction; Stage #3: <i>N</i>-<i>tert</i>-butoxycarbonyl-<i>L</i>-leucine; Fmoc-Val-OH; N-Fmoc-Tyr-OH; L-Asn(Trt); N-Fmoc-S-methyl-L-cysteine Further stages;

20
[ 108-98-5 ]
[ 138021-87-1 ]
[ 1359014-93-9 ]

Yield	Reaction Conditions	Operation in experiment
89%	With dicyclohexyl-carbodiimide In ethyl acetate at 20℃; Inert atmosphere;

Reference： [1]Garcia-Reynaga, Pablo; Carrillo, Angela K.; Vannieuwenhze, Michael S. [Organic Letters, 2012, vol. 14, # 4, p. 1030 - 1033]

21
[ 138021-87-1 ]
[ 1359015-08-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: dicyclohexyl-carbodiimide / ethyl acetate / 20 °C / Inert atmosphere 2: copper(I) 2-hydroxy-3-methylbenzoate; bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; triphenylphosphine / 1,4-dioxane / 3 h / 20 °C / Inert atmosphere

Reference： [1]Garcia-Reynaga, Pablo; Carrillo, Angela K.; Vannieuwenhze, Michael S. [Organic Letters, 2012, vol. 14, # 4, p. 1030 - 1033]

22
[ 138021-87-1 ]
[ 68898-60-2 ]
[ 1359015-08-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: dicyclohexyl-carbodiimide / ethyl acetate / 20 °C / Inert atmosphere 2: copper(I) 2-hydroxy-3-methylbenzoate; bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; bis[2-(diphenylphosphino)phenyl] ether / N,N-dimethyl-formamide / 20 h / 20 °C / Inert atmosphere

Reference： [1]Garcia-Reynaga, Pablo; Carrillo, Angela K.; Vannieuwenhze, Michael S. [Organic Letters, 2012, vol. 14, # 4, p. 1030 - 1033]

23
[ 138021-87-1 ]
[ 68898-60-2 ]
[ 1359014-79-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: dicyclohexyl-carbodiimide / ethyl acetate / 20 °C / Inert atmosphere 2: bis[2-(diphenylphosphino)phenyl] ether; nickel dichloride; zinc / N,N-dimethyl-formamide / 5 h / 20 °C / Inert atmosphere

Reference： [1]Garcia-Reynaga, Pablo; Carrillo, Angela K.; Vannieuwenhze, Michael S. [Organic Letters, 2012, vol. 14, # 4, p. 1030 - 1033]

24
Fmoc-Gly-Wang resin [ No CAS ]
[ 29022-11-5 ]
[ 68858-20-8 ]
[ 35661-60-0 ]
[ 71989-31-6 ]
[ 35661-40-6 ]
[ 35737-15-6 ]
[ 71989-35-0 ]
[ 138021-87-1 ]
Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine [ No CAS ]
fmoc-S-4-methoxytrityl-L-cysteine [ No CAS ]
RGLWT-Dha-LR-C-VFPWGRR-G-OH, Dha: dehydroalanine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: Fmoc-Gly-Wang resin With piperidine solid phase reaction; Stage #2: Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine solid phase reaction; Stage #3: N-(fluoren-9-ylmethoxycarbonyl)glycine; Fmoc-Val-OH; Fmoc-Leu-OH; Fmoc-Pro-OH; N-Fmoc L-Phe; Fmoc-Trp-OH; Fmoc-Thr(tBu)-OH; N-Fmoc-S-methyl-L-cysteine; fmoc-S-4-methoxytrityl-L-cysteine Further stages;

Reference： [1]Hofmann, Frank T.; Szostak, Jack W.; Seebeck, Florian P. [Journal of the American Chemical Society, 2012, vol. 134, # 19, p. 8038 - 8041]

25
Fmoc-Gly-Wang resin [ No CAS ]
[ 29022-11-5 ]
[ 35661-60-0 ]
[ 71989-33-8 ]
[ 71989-23-6 ]
[ 35737-15-6 ]
[ 71989-38-3 ]
[ 138021-87-1 ]
Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine [ No CAS ]
fmoc-S-4-methoxytrityl-L-cysteine [ No CAS ]
RGLWY-Dha-LS-C-WGRIGRR-G-OH, Dha: dehydroalanine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: Fmoc-Gly-Wang resin With piperidine solid phase reaction; Stage #2: Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine solid phase reaction; Stage #3: N-(fluoren-9-ylmethoxycarbonyl)glycine; Fmoc-Leu-OH; Fmoc-Ser(tBu)-OH; Fmoc-Ile-OH; Fmoc-Trp-OH; Fmoc-Tyr(tBu)-OH; N-Fmoc-S-methyl-L-cysteine; fmoc-S-4-methoxytrityl-L-cysteine Further stages;

Reference： [1]Hofmann, Frank T.; Szostak, Jack W.; Seebeck, Florian P. [Journal of the American Chemical Society, 2012, vol. 134, # 19, p. 8038 - 8041]

26
[ 138021-87-1 ]
C₁₉H₁₉NO₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / acetonitrile / 0 °C / Inert atmosphere 1.2: 0 - 20 °C / Inert atmosphere 2.1: lithium aluminium tetrahydride / tetrahydrofuran / -78 °C / Inert atmosphere 2.2: -78 - 0 °C / Inert atmosphere

Reference： [1]Kakarla, Ramesh; Liu, Jian; Naduthambi, Devan; Chang, Wonsuk; Mosley, Ralph T.; Bao, Donghui; Steuer, Holly M. Micolochick; Keilman, Meg; Bansal, Shalini; Lam, Angela M.; Seibel, William; Neilson, Sandra; Furman, Phillip A.; Sofia, Michael J. [Journal of Medicinal Chemistry, 2014, vol. 57, # 5, p. 2136 - 2160]

27
[ 138021-87-1 ]
C₂₆H₃₄N₂O₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / acetonitrile / 0 °C / Inert atmosphere 1.2: 0 - 20 °C / Inert atmosphere 2.1: lithium aluminium tetrahydride / tetrahydrofuran / -78 °C / Inert atmosphere 2.2: -78 - 0 °C / Inert atmosphere 3.1: sodium tris(acetoxy)borohydride / 20 °C / Inert atmosphere

28
[ 6638-79-5 ]
[ 138021-87-1 ]
C₂₁H₂₄N₂O₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: N,O-dimethylhydroxylamine*hydrochloride; N-Fmoc-S-methyl-L-cysteine With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate In acetonitrile at 0℃; Inert atmosphere; Stage #2: With N-ethyl-N,N-diisopropylamine In acetonitrile at 0 - 20℃; Inert atmosphere;

29
[ 29022-11-5 ]
[ 68858-20-8 ]
[ 35661-39-3 ]
N-α-9-fluorenylmethoxycarbonyl-aspartic acid [ No CAS ]
[ 108-24-7 ]
[ 71989-23-6 ]
[ 35737-15-6 ]
[ 73731-37-0 ]
[ 71989-20-3 ]
[ 91000-69-0 ]
[ 138021-87-1 ]
[ 116611-64-4 ]
compstatin [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: Fmoc-Thr-OH With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide for 1h; Inert atmosphere; Stage #2: With piperidine In N,N-dimethyl-formamide for 0.25h; Inert atmosphere; Stage #3: N-(fluoren-9-ylmethoxycarbonyl)glycine; Fmoc-Val-OH; N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine; N-α-9-fluorenylmethoxycarbonyl-aspartic acid; acetic anhydride; Fmoc-Ile-OH; Fmoc-Trp-OH; N₂-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-glutamine; Fmoc-L-Arg-OH; N-Fmoc-S-methyl-L-cysteine; (9-fluorenylmethoxycarbonyl)-L-histidine Further stages;

Reference： [1]Chandrasekar, Jagadeeswaran; Wylder, Adam C.; Silverman, Scott K. [Journal of the American Chemical Society, 2015, vol. 137, # 30, p. 9575 - 9578]

30
[ 35661-39-3 ]
[ 138021-87-1 ]
C₁₉H₃₅N₇O₆S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide for 1h; Inert atmosphere; Stage #2: With piperidine In N,N-dimethyl-formamide for 0.25h; Inert atmosphere; Stage #3: N-Fmoc-S-methyl-L-cysteine Further stages;

Reference： [1]Chandrasekar, Jagadeeswaran; Wylder, Adam C.; Silverman, Scott K. [Journal of the American Chemical Society, 2015, vol. 137, # 30, p. 9575 - 9578]

31
C₁₁H₂₁N₂O₃Pol [ No CAS ]
[ 71989-23-6 ]
[ 138021-87-1 ]
C₂₅H₄₆N₅O₆PolS₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: C₁₁H₂₁N₂O₃Pol; N-Fmoc-S-methyl-L-cysteine With benzotriazol-1-ol; diisopropyl-carbodiimide In dichloromethane; N,N-dimethyl-formamide at 20℃; for 1h; Stage #2: With 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide at 20℃; for 0.25h; Stage #3: Fmoc-Ile-OH; N-Fmoc-S-methyl-L-cysteine Further stages;	2.4. General procedure for coupling of Fmoc-D-Cys(S-Trt)-OH General procedure: HN-L-Val-D-Leu-O resin (ca. 65.5 µmol) was placed in a polypropylene vessel fitted with a PTFE two-way stopcock and swollen in DCM (2.0 mL) for 30 min. A solution of Fmoc-D-Cys(S-Trt)-OH (116 mg, 198 µmol), DIPCI (61 µL, 396 µmol), and HOBt (53 mg, 396 µmol) in DCM/DMF (4:1, v/v, 1.0 mL) was added. The mixture was agitated at room temperature for 1 h. The soluble reagents and solvent were removed by suction filtration, and the resin was washed with DCM (1 min × 3), DMF (1 min × 3), and DCM (1 min × 3). Removal of the Fmoc group was carried out according to general procedure for deprotection of Fmoc group.

Reference： [1]Koizumi, Yukio; Nagai, Kenichiro; Hasumi, Keiji; Kuba, Keiji; Sugiyama, Toshihiro [Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 21, p. 5267 - 5271]

32
[ 159173-45-2 ]
[ 138021-87-1 ]
C₄₉H₆₃N₅O₇S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
79%	With 4-methyl-morpholine; 2-chloro-4,6-dimethoxy-1 ,3,5-triazine In tetrahydrofuran at 20℃; for 24h; Inert atmosphere;	1 A reaction chamber equipped with magnetic stirbar was charged with IA1 (10 mg, 0.018 mmol), S-methyl-L-cysteine (13 mg, 0.036 mmol, 2.0 equiv.), and CDMT (2- chloro-4,6-dimethoxy-l,3,5-triazine, 6.28 mg, 0.036 mmol, 2.0 equiv.). The reaction chamber was flushed with Ar and the materials were dissolved in anhydrous THF (360 μ, 0.05 M) followed by slow addition of N-methylmorpholine (6.89 μ, 0.063 mmol, 3.5 equiv.) over 2 min. The pale yellow solution was allowed to stir at rt under Ar for 24 h. Subsequently, the crude mixture was concentrated, and purified via CombiFlash Rf (C18Aq 30g, 35 mL/min, CH3CN/H2O linear gradient from 0-100% CH3CN over 14 min ramp). The desired product, IIAle, was isolated as a white powder (9.5 mg, 0.014mmol, 79%). Observed ESI HRMS m/z 898.4204 [M+H]+,

Reference： [1]Current Patent Assignee: SIRENAS - WO2017/58808, 2017, A1 Location in patent: Paragraph 0209

33
[ 138021-87-1 ]
[ 54322-43-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 25 °C 1.2: 0.5 h 2.1: hydrogenchloride / 3 h / 15 °C

Reference： [1]Liu, Shourong; Zhao, Yanmei; He, Ruoyu; Kong, Limin; Xi, Jianjun; Sun, Jingjing; Shao, Yidan; Pan, Xuwang; Zhang, Jiankang; Zhuang, Rangxiao [MedChemComm, 2017, vol. 8, # 12, p. 2238 - 2247]

34
[ 138021-87-1 ]
methyl N-(cyclohexanecarbonyl)-S-methyl-L-cysteinate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 25 °C 1.2: 0.5 h 2.1: hydrogenchloride / 3 h / 15 °C

35
[ 138021-87-1 ]
tert-butyl N-acetyl-S-methyl-L-cysteinate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 25 °C 1.2: 0.5 h 2.1: dichloromethane / 24 h / 80 °C

36
[ 138021-87-1 ]
tert-butyl N-(cyclohexanecarbonyl)-S-methyl-L-cysteinate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 25 °C 1.2: 0.5 h 2.1: dichloromethane / 24 h / 80 °C

37
[ 138021-87-1 ]
(R)-N-(1-(methylamino)-3-(methylthio)-1-oxopropan-2-yl)cyclohexanecarboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 25 °C 1.2: 0.5 h 2.1: N-ethyl-N,N-diisopropylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / N,N-dimethyl-formamide / 16 h / 15 °C

38
[ 138021-87-1 ]
(R)-2-acetamido-N-cyclohexyl-3-(methylthio)propanamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 25 °C 1.2: 0.5 h 2.1: isobutyl chloroformate; 4-methyl-morpholine / tetrahydrofuran / 1 h / 0 °C 2.2: 1 h / 0 °C

39
[ 138021-87-1 ]
(R)-2-acetamido-3-(methylthio)-N-phenylpropanamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 25 °C 1.2: 0.5 h 2.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 16 h / 15 °C

40
[ 138021-87-1 ]
[ 65-85-0 ]
[ 99855-84-2 ]

Yield	Reaction Conditions	Operation in experiment
81%	Stage #1: N-Fmoc-S-methyl-L-cysteine; chlorotrityl chloride (CTC) resin With N-ethyl-N,N-diisopropylamine In dichloromethane at 25℃; Stage #2: With piperidine In N,N-dimethyl-formamide for 0.5h; Stage #3: benzoic acid

41
[ 456-22-4 ]
[ 138021-87-1 ]
N-(4-fluorobenzoyl)-S-methyl-L-cysteine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81%	Stage #1: N-Fmoc-S-methyl-L-cysteine; chlorotrityl chloride (CTC) resin With N-ethyl-N,N-diisopropylamine In dichloromethane at 25℃; Stage #2: With piperidine In N,N-dimethyl-formamide for 0.5h; Stage #3: 4-Fluorobenzoic acid

42
[ 108-24-7 ]
[ 138021-87-1 ]
[ 16637-59-5 ]

Yield	Reaction Conditions	Operation in experiment
91%	Stage #1: N-Fmoc-S-methyl-L-cysteine; chlorotrityl chloride (CTC) resin With N-ethyl-N,N-diisopropylamine In dichloromethane at 25℃; Stage #2: With piperidine In N,N-dimethyl-formamide for 0.5h; Stage #3: acetic anhydride

43
[ 802294-64-0 ]
[ 138021-87-1 ]
S-methyl-N-propionyl-L-cysteine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	Stage #1: N-Fmoc-S-methyl-L-cysteine; chlorotrityl chloride (CTC) resin With N-ethyl-N,N-diisopropylamine In dichloromethane at 25℃; Stage #2: With piperidine In N,N-dimethyl-formamide for 0.5h; Stage #3: propionic acid

44
[ 138021-87-1 ]
[ 98-89-5 ]
N-(cyclohexanecarbonyl)-S-methyl-L-cysteine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86%	Stage #1: N-Fmoc-S-methyl-L-cysteine; chlorotrityl chloride (CTC) resin With N-ethyl-N,N-diisopropylamine In dichloromethane at 25℃; Stage #2: With piperidine In N,N-dimethyl-formamide for 0.5h; Stage #3: Cyclohexanecarboxylic acid

45
[ 71989-31-6 ]
[ 35661-40-6 ]
[ 71989-35-0 ]
[ 138021-87-1 ]
[ 57-10-3 ]
[ 150629-67-7 ]
9-fluorenylmethoxycarbonyl-Nim-trityl-L-histidine [ No CAS ]
[ 112918-82-8 ]
3-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid [ No CAS ]
N-α-[(9H-fluoren-9-ylmethoxy)carbonyl]-N^G-(2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl)-D-arginine [ No CAS ]
C₈₀H₁₂₉N₁₇O₁₈S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: Fmoc-Lys(Dde)-OH With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 2h; Stage #2: With piperidine In N,N-dimethyl-formamide for 0.333333h; Stage #3: Fmoc-Pro-OH; N-Fmoc L-Phe; Fmoc-Thr(tBu)-OH; N-Fmoc-S-methyl-L-cysteine; 1-hexadecylcarboxylic acid; 9-fluorenylmethoxycarbonyl-Nim-trityl-L-histidine; 3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioic acid; 3-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid; N-α-[(9H-fluoren-9-ylmethoxy)carbonyl]-N^G-(2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl)-D-arginine Further stages;	Method C - Alternative Peptide Synthesis General procedure: The synthesis of Example 33 (Ac-C+-DTHFPr-C+-rF-PEG2-K(Palmitoyl)-NH2) is representative: The following reagents were used:MB HA rink amide resin (1 equiv)Fmoc_Lys(Dde)-OH (3 equiv)Fmoc-Phe-OH (3 equiv)Fmoc-D-Arg(Pbf)-OH (3 equiv)Fmoc-Cys(Trt)-OH (3 equiv)Fmoc-D-Arg(Pbf)-OH (3 equiv)Fmoc-Pro-OH (3 equiv)Fmoc-Phe-OH (3 equiv)Fmoc-His(Trt)-OH (3 equiv)Fmoc-Thr(OtBu)-OH (3 equiv)Fmoc-Asp(OtBu)-OH (3 equiv)Fmoc-Cys(Trt)-OH (3 equiv)Fmoc-PEG2-OH (2.5 equiv)Palmitic acid (3 equiv)The peptide was synthesized using standard Fmoc chemistry by manual synthesis. 1. Swell the resin for 30 min in DMF and push out the DMF out of column with nitrogen.2. The Fmoc group was cleaved from the resin by adding 20% (v/v) piperidine in DMF.The resin was allowed to react with the 20% piperidine solution for 20 min. 3. After the Fmoc cleavage from the resin is complete, the 20% piperidine solution is pushed out of the column. The resin is washed 3 times with DMF:4. Preparing (or activating) the amino acid: 3 eq of the amino acid and 2.95 eq of HBTU were weighed and were then dissolved in DMF. 6 eq of DIEA was added to the above solution. The activated solution was then added to the column containing the resin and reacted for about 2 h.5. The resin was drained and the loaded resin was wasged 3 times with DMF. 6. Steps 2-5 were repeated for each amino acid coupling.7. The acetyl group protection was conducted by adding the cocktail of 5% Ac2O/10% NMM 85% DMF. The solution was reacted for about 0.5 h. 8. Boc group protection when necessary was conducted by adding the 3 eq of (Boc)20 and 6 eq of DIEA to the resin in DMF. The reaction mixture was reacted for about 0.5 h.9. The resin was drained and washed with DMF 3 times and with MeOH 3 times. Cleavage and disulfide bond formation:The resulting residue was treated with cocktail of 90%TFA/5%TIPS/2.5%H2O/2.5%EDT (10 mL) and swelled for about 2 h. The crude peptide was precipitated out by ether. Cleavage:The resulting residue was treated with cocktail of 90%TFA/5%TIPS/2.5%H2O/2.5%EDT (10 mL) and swelled for about 2 h. The crude peptide was precipitated out by ether. If no disulfide bond formation was required, the crude peptide was purified by reversed-phase HPLC.Optional Cyclization (disulfide bond formation):The crude peptide was dissolved in H20/ACN (1:1) to adjust the concentration to 1 mM. Then 1 M NH4HC03was added to the above solution to adjust the pH to about 8-9. The solution was allowed to react for about 8 h at room temperature. The reaction was monitored by LCMS. After the reaction was completed, the reaction was quenched by acetic acid to adjust the pH to about 6. The reaction mixure was lyophilized and the resulting solid was purified by reversed- phase HPLC.

Reference： [1]Current Patent Assignee: BAYER AG - WO2018/128828, 2018, A1 Location in patent: Page/Page column 51-53; 61

46
2-(trimethylsilyl)ethyl (S,Z)-4-fluoro-3-hydroxy-7-(tritylthio)hept-4-enoate [ No CAS ]
[ 138021-87-1 ]
2-(trimethylsilyl)ethyl (S,Z)-3-((N-(((9H-fluoren-9-yl)methoxy)carbonyl)-S-methyl- l-cysteinyl)oxy)-4-fluoro-7-(tritylthio)hept-4-enoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 18h; Inert atmosphere;	3.1.2. 2-(Trimethylsilyl)ethyl (S,Z)-3-((N-(((9H-uoren-9-yl)methoxy)carbonyl)-S-methyl- l-cysteinyl)oxy)-4-fluoro-7-(tritylthio)hept-4-enoate (10c) To a solution of 9 (0.690 g, 1.28 mmol, 1.0 equiv.) in DCM(10 mL) a solution of S-Me Fmoc-l-Cysteinewas added (2.38 g, 6.42 mmol, 5.0 equiv.); DMAP (0.016 g, 0.128 mmol, 0.1 equiv.) and EDCI (1.48 g,7.7 mmol, 6.0 equiv.) was added in DCM (20 mL) at rt, and DIPEA (1.30 mL, 7.7 mmol, 2.5 equiv.)was added to the stirring solution. The reaction was stirred for 18 h. This solution was quenched with a NH4Cl aqueous solution and separated. The aqueous phase was extracted with DCM (30 mL 3) and the combined organic phase was washed with H2O, brine, dried with Na2SO4 and filtered.After the removal of the solvent, the resulting crude was purified by flash chromatography on silicagel, eluting with PE/EA (5/1) to aord 10c (0.856 g, 75%) as a white foamy solid. Rf = 0.20 (PE/EA 5/1).1H-NMR (600 MHz, CDCl3): 7.80-7.10 (m, 23H, ArH), 6.64 (m, 1H, CHOC=O), 5.37 (d, J = 8.4 Hz, 1H,NH), 4.88 (dt, J = 36, 7.2 Hz, 1H, CH=CF), 4.49 (m, 1H, CHCH2SMe), 4.40 (m, 2H, OCH2CH[Fmoc]),4.21 (m, 1H, OCH2CH[Fmoc]), 4.16 (m, 2H, OCH2CH2TMS), 2.80 (dd, J = 16.8, 8.4 Hz, 1H, CH2CO),2.68 (dd, J = 16.8, 4.8 Hz, 1H, CH2CO), 2.42 (m, 1H, CHCH2SMe), 2.20-2.14 (m, 4H, SCH2CH2), 2.03(s, 3H, CHCH2SMe), 1.91 (m, CHCH2SMe), 0.96 (t, J = 8.4 Hz, 2H, OCH2CH2TMS), 0.01 (s, 9H, SiMe3).13C-NMR (150 MHz, CDCl3): 170.2, 168.4, 155.1, 153.9 (d, J = 257 Hz), 144.1, 143.2, 143.0, 140.7, 128.9,127.2, 127.1, 126.4, 126.0, 124.4, 119.3, 108.8 (d, J = 14 Hz), 68.8 (d, J = 29 Hz), 66.4, 66.2, 62.8, 52.4, 46.5,35.6, 31.2, 30.4, 22.2, 16.6, 14.7, 2.1. 19F NMR (376 MHz, CDCl3): 123.28 (dd, J = 37.6, 18.8 Hz).HRMS-ESI (m/z): [M + H]+ calcd. for C50H54FNO6S2SiH: 876.3219, found: 876.3223.

Reference： [1]Zhang, Bingbing; Ruan, Zhu-Wei; Luo, Dongdong; Zhu, Yueyue; Ding, Tingbo; Sui, Qiang; Lei, Xinsheng [Marine Drugs, 2020, vol. 18, # 7]

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Ghs Precautionary Statements

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Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
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Code	Phrase
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
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H336	May cause drowsiness or dizziness
H340	May cause genetic defects
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H361	Suspected of damaging fertility or the unborn child
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H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 138021-87-1 ] {[proInfo.proName]}

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[ 138021-87-1 ] Synthesis Path-Downstream 1~46

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Amino Acid Derivatives

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[ 138021-87-1 ]