[ CAS No. 117833-18-8 ] {[proInfo.proName]}

Name: 117833-18-8|(S)-2-Acetamido-4-(tert-butoxy)-4-oxobutanoic acid|98%
Brand: Ambeed
SKU: A121743
Price: 14.0 USD
Availability: InStock
Rating: 98 (29 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 117833-18-8 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 117833-18-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 117833-18-8 ]

SDS Specification

Alternatived Products of [ 117833-18-8 ]

Product Details of [ 117833-18-8 ]

CAS No. :	117833-18-8	MDL No. :	MFCD00236746
Formula :	C₁₀H₁₇NO₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NKNPTCBHHPHSEA-ZETCQYMHSA-N
M.W :	231.25	Pubchem ID :	7019596
Synonyms :		Chemical Name :	(S)-2-Acetamido-4-(tert-butoxy)-4-oxobutanoic acid

Calculated chemistry of [ 117833-18-8 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.28
TPSA :	92.7 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) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	36.7 mg/ml ; 0.159 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	7.71 mg/ml ; 0.0333 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	23.0 mg/ml ; 0.0995 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Safety of [ 117833-18-8 ]

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

Application In Synthesis of [ 117833-18-8 ]

* 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 [ 117833-18-8 ]
Downstream synthetic route of [ 117833-18-8 ]

[ 117833-18-8 ] Synthesis Path-Upstream 1~3

1
[ 108-24-7 ]
[ 3057-74-7 ]
[ 117833-18-8 ]

Reference： [1] Organic Letters, 2005, vol. 7, # 16, p. 3529 - 3532

2
[ 71989-14-5 ]
[ 108-24-7 ]
[ 117833-18-8 ]

Reference： [1] Patent: WO2014/56923, 2014, A1, . Location in patent: Page/Page column 146; 147

3
[ 3057-74-7 ]
[ 830-03-5 ]
[ 117833-18-8 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1988, vol. 24, p. 96 - 100[2] Zhurnal Organicheskoi Khimii, 1988, vol. 24, # 1, p. 111 - 116

[ 117833-18-8 ] Synthesis Path-Downstream 1~62

1
[ 100-39-0 ]
[ 117833-18-8 ]
[ 117833-17-7 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1988,vol. 24,p. 96 - 100
Zhurnal Organicheskoi Khimii,1988,vol. 24,p. 111 - 116

2
[ 3057-74-7 ]
[ 830-03-5 ]
[ 117833-18-8 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1988,vol. 24,p. 96 - 100
Zhurnal Organicheskoi Khimii,1988,vol. 24,p. 111 - 116

3
[ 117833-18-8 ]
C₁₈H₃₀N₆O₅S [ No CAS ]
C₂₈H₄₅N₇O₉S [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1998,vol. 8,p. 2757 - 2762

4
[ 117833-18-8 ]
C₇₇H₉₈Cl₄N₁₄O₁₄S₂ [ No CAS ]
C₈₇H₁₁₃Cl₄N₁₅O₁₈S₂ [ No CAS ]

Reference： [1]Tetrahedron Letters,2001,vol. 42,p. 7261 - 7263

5
[ 117833-18-8 ]
(3S,6S)-[1,2]Oxazinane-3,6-dicarboxylic acid dibenzyl ester [ No CAS ]
2-(2-acetylamino-3-tert-butoxycarbonyl-propionyl)-[1,2]oxazinane-3,6-dicarboxylic acid dibenzyl ester [ No CAS ]

Reference： [1]Organic Letters,2004,vol. 6,p. 1805 - 1808

6
[ 117833-18-8 ]
[ 211689-26-8 ]
3-acetylamino-N-[5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10tetraaza-cyclotetradec-12-yl]-succinamic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 6935 - 6947

7
[ 108-24-7 ]
[ 3057-74-7 ]
[ 117833-18-8 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

8
Glu(O-tBu)-Val-Oallyl [ No CAS ]
[ 117833-18-8 ]
[ 863666-89-1 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

9
4-amino-4-{1-[2-tert-butoxycarbonyl-1-(4-nitro-phenylcarbamoyl)-ethylcarbamoyl]-2-methyl-propylcarbamoyl}-butyric acid tert-butyl ester [ No CAS ]
[ 117833-18-8 ]
[ 863667-42-9 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

10
[ 117833-18-8 ]
[ 104840-92-8 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1988,vol. 24,p. 96 - 100
Zhurnal Organicheskoi Khimii,1988,vol. 24,p. 111 - 116

11
[ 117833-18-8 ]
[ 4910-46-7 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1988,vol. 24,p. 96 - 100
Zhurnal Organicheskoi Khimii,1988,vol. 24,p. 111 - 116

12
[ 117833-18-8 ]
(S)-2-Acetylamino-succinic acid 1-benzyl ester 4-(1-isobutoxy-vinyl) ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1988,vol. 24,p. 96 - 100
Zhurnal Organicheskoi Khimii,1988,vol. 24,p. 111 - 116

13
[ 117833-18-8 ]
[ 104870-30-6 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1988,vol. 24,p. 96 - 100
Zhurnal Organicheskoi Khimii,1988,vol. 24,p. 111 - 116

14
[ 117833-18-8 ]
[ 263859-12-7 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

15
[ 117833-18-8 ]
(3S)-3-((2S)-2-[((2S)-2-[(2S)-2-(Acetylamino)-3-carboxypropanoyl]amino-4-carboxybutanoyl)amino]-3-methylbutanoylamino)-4-oxoheptanoic acid [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

16
[ 117833-18-8 ]
(S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)-4-carboxy-butyrylamino]-3-methyl-butyrylamino}-4-cyclopropyl-4-oxo-butyric acid [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

17
[ 117833-18-8 ]
(S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)-4-carboxy-butyrylamino]-3-methyl-butyrylamino}-6-methyl-4-oxo-heptanoic acid [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

18
[ 117833-18-8 ]
(S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)-4-carboxy-butyrylamino]-3-methyl-butyrylamino}-4-oxo-octanoic acid [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

19
[ 117833-18-8 ]
(4S)-4-[(2S)-2-(Acetylamino)-3-carboxypropanoyl]amino-5-[(1S)-1-([(1S)-1-(carboxymethyl)-2-oxo-2-phenylethyl]aminocarbonyl)-2-methylpropyl]amino-5-oxopentanoic acid [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

20
[ 117833-18-8 ]
(S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)-4-carboxy-butyrylamino]-3-methyl-butyrylamino}-4-cyclobutyl-4-oxo-butyric acid [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

21
[ 117833-18-8 ]
(3S)-3-((2S)-2-[((2S)-2-[(2S)-2-(Acetylamino)-3-carboxypropanoyl]amino-4-carboxybutanoyl)amino]-3-methylbutanoylamino)-4-oxo-5-phenylpentanoic acid [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

22
[ 117833-18-8 ]
(S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)-4-carboxy-butyrylamino]-3-methyl-butyrylamino}-4-oxo-nonanoic acid [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

23
[ 117833-18-8 ]
[ 863667-21-4 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

24
[ 117833-18-8 ]
(3S)-3-((2S)-2-[((2S)-2-[(2S)-2-(Acetylamino)-3-carboxypropanoyl]amino-4-carboxybutanoyl)amino]-3-methylbutanoylamino)-4-oxo-6-phenylhexanoic acid [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

25
[ 117833-18-8 ]
[ 863667-17-8 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

26
[ 117833-18-8 ]
(S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)-4-carboxy-butyrylamino]-3-methyl-butyrylamino}-4-cyclopentyl-4-oxo-butyric acid [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

27
[ 117833-18-8 ]
(S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)-4-carboxy-butyrylamino]-3-methyl-butyrylamino}-4-cyclohexyl-4-oxo-butyric acid [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

28
[ 117833-18-8 ]
(S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)-4-carboxy-butyrylamino]-3-methyl-butyrylamino}-4-oxo-decanoic acid [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

29
[ 117833-18-8 ]
[ 863667-31-6 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

30
[ 117833-18-8 ]
(S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)-4-carboxy-butyrylamino]-3-methyl-butyrylamino}-4-oxo-6-m-tolyl-hexanoic acid [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

31
[ 117833-18-8 ]
[ 863667-18-9 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

32
[ 117833-18-8 ]
[ 863667-27-0 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

33
[ 117833-18-8 ]
[ 863667-22-5 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

34
[ 117833-18-8 ]
[ 863667-29-2 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

35
[ 117833-18-8 ]
[ 863667-19-0 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

36
[ 117833-18-8 ]
[ 189684-50-2 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

37
[ 117833-18-8 ]
[ 863667-20-3 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

38
[ 117833-18-8 ]
(S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)-4-carboxy-butyrylamino]-3-methyl-butyrylamino}-6-(2,5-dimethyl-phenyl)-4-oxo-hexanoic acid [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

39
[ 117833-18-8 ]
[ 863667-28-1 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

40
[ 117833-18-8 ]
[ 863667-23-6 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

41
[ 117833-18-8 ]
[ 863667-30-5 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

42
[ 117833-18-8 ]
[ 863667-24-7 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

43
[ 117833-18-8 ]
[ 863667-25-8 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

44
[ 117833-18-8 ]
[ 863667-26-9 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

45
[ 117833-18-8 ]
[ 273215-70-6 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 3529 - 3532

46
[ 117833-18-8 ]
2-((S)-2-Acetylamino-3-carboxy-propionyl)-[1,2]oxazinane-3,6-dicarboxylic acid [ No CAS ]

Reference： [1]Organic Letters,2004,vol. 6,p. 1805 - 1808

47
[ 117833-18-8 ]
2-((S)-2-Acetylamino-3-carboxy-propionyl)-[1,2]oxazinane-3,6-dicarboxylic acid dibenzyl ester [ No CAS ]

Reference： [1]Organic Letters,2004,vol. 6,p. 1805 - 1808

48
[ 117833-18-8 ]
(S)-3-Acetylamino-N-[(3R,6S,9aR)-3-((S)-2-hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-5-oxo-octahydro-thiazolo[3,2-a]azepin-6-yl]-succinamic acid [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1998,vol. 8,p. 2757 - 2762

49
C₅₉H₈₀N₇O₁₄Pol [ No CAS ]
[ 117833-18-8 ]
C₆₉H₉₅N₈O₁₈Pol [ No CAS ]

Reference： [1]Organic Letters,2009,vol. 11,p. 405 - 408

50
C₅₈H₅₈ClN₄O₉Pol [ No CAS ]
[ 117833-18-8 ]
C₆₈H₇₃ClN₅O₁₃Pol [ No CAS ]

Reference： [1]Organic Letters,2009,vol. 11,p. 405 - 408

51
[ 71989-14-5 ]
[ 108-24-7 ]
[ 117833-18-8 ]

Yield	Reaction Conditions	Operation in experiment
		2-Chlorotritylchloride resin (1.22 mmol/g, 0.87 g, 1 mmol) was weighted into a 10 ml syringe with fit. The resin was swollen with 5 mL DCM and washed with DCM (5x4 mL). N-FmocL-Asp(OtBu)-OH (1.1 g, 2.7 mmol) was dissolved in DCM (5 mL) and DIPEA (0.66 mL,3.78 mmol) was added and the solution drawn into the syringe. The syringe was agitated for 1 h. MeOH (0.5 mL) was drawn into the syringe and the syringe agitated for 15 mm. The resin was washed 5 times with DCM (4 mL) and 5 times with DMF (5 mL). The resin was agitated 3 times for 5 mm with DMF:DBU:piperidine (96:2:2 v/v/v 4 mL). The resin was washed 5 times with DMF (4 mL). Acetic anhydride (0.51 mL, 5.4 mmol) and DIPEA (1.9 mL, 10.8mmol) were dissolved in DMF (6 mL) and the solution was drawn into the syringe and the syringe agitated for 15 mm. The resin was washed 5 times with DMF (4 mL), 5 times with DCM (4 mL). A solution of HFIP/DCM (1/4 v/v, 5 mL each) were drawn into the syringe and the syringe agitated 3 times for 10 mm. The collected filtrates were concentrated in vacuo. Crude 18e (0.29 g, 1.23 mmol, 114 %) was used without further purification in the next step.MS: m/z 254.38= [M+Na], (calculated = 254.12).

Reference： [1]Patent: WO2014/56923,2014,A1 .Location in patent: Page/Page column 146; 147

52
[ 1599486-23-3 ]
[ 117833-18-8 ]
[ 1599486-24-4 ]

Yield	Reaction Conditions	Operation in experiment
44%	With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In dichloromethane; for 1h;	18e (65 mg, 0.28 mmol) was dissolved in DCM (3 mL) and PyBOP (0.18 g, 0.34 mmol) and DIPEA (0.15 mL, 0.84 mmol) were added. 18d (0.18 g, 0.31 mmol) was dissolved in DCM (3 mL) and added to the reaction. The reaction was stirred for lh and concentrated in vacuo. The residue was purified by RP-HPLC to give 18f (97 mg, 0.12 mmol, 44 %). MS: m/z 8 10.02= [M+Na], (calculated = 810.34)
44%	With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In dichloromethane; for 1h;	le (65 mg, 0.28 mmol) was dissolved in DCM (3 mL) and PyBOP (0.18 g, 0.34 mmol) and DIPEA (0.15 mL, 0.84 mmol) were added. Id (0.18 g, 0.31 mmol) was dissolved in DCM (3 mL) and added to the reaction. The reaction was stirred for lh and concentrated in vacuo. The residue was purified by RP-HPLC to give If (97 mg, 0.12 mmol, 44 %). MS: m/z 810.02= [M+Na]+, (calculated = 810.34).

Reference： [1]Patent: WO2014/56923,2014,A1 .Location in patent: Page/Page column 146; 147; 148
[2]Patent: WO2015/52155,2015,A1 .Location in patent: Page/Page column 51; 53

53
[ 117833-18-8 ]
[ 1599486-25-5 ]

Reference： [1]Patent: WO2014/56923,2014,A1

54
[ 117833-18-8 ]
[ 1599486-26-6 ]

Reference： [1]Patent: WO2014/56923,2014,A1

55
[ 117833-18-8 ]
[ 1599486-27-7 ]

Reference： [1]Patent: WO2014/56923,2014,A1

56
[ 64-69-7 ]
[ 35661-60-0 ]
[ 71989-33-8 ]
[ 71989-26-9 ]
[ 132327-80-1 ]
[ 117833-18-8 ]
Ac-Asp(OtBu)-Leu-Ser(tBu)-Lys(Boc)-Gln(Trt)-OCam [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: Synthesis of Oligopeptide-OCam Esters (Oligopeptide Ester i)) (0114) The oligopeptide-OCam esters were synthesized using the following protocol: (0115) 1 gram of Sieber resin (Xanthenyl linker, with a loading of 0.5 mmol/gram) was washed with dichloromethane (10 mL, 2×2 min), 1-methyl-2-pyrrolidone (NMP, 10 mL, 2×2 min) and Fmoc-deprotected using piperidine/NMP (10 mL, 1/4, v/v, 2×8 min). After washing with NMP (10 mL, 2×2 min), dichloromethane (10 mL, 2×2 min) and NMP (10 mL, 2×2 min), iodoacetic acid (4 equiv.) was coupled to the resin using dicyclohexyl carbodiimide (DCC) (4 equiv.) in dichloromethane (10 mL, 45 min). After washing with NMP (10 mL, 2×2 min), dichloromethane (10 mL, 2×2 min) and THF (10 mL, 2×2 min), the resin was loaded with an Fmoc-protected amino acid (with the appropriate protecting group on the side chain functionality) using 4 equiv. Fmoc-Xxx-OH (wherein Xxx denotes an amino acid) and 10 equiv. DiPEA in DMF/THF (10 mL, 1/4, v/v) at 50 C. for 20 h. After washing with DMF (10 mL, 2×2 min), dichloromethane (10 mL, 2×2 min) and NMP (10 mL, 2×2 min), standard SPPS protocols (see Fmoc Solid Phase Peptide Synthesis by W. C. Chan and P. D. White, Oxford university press, 2004) were followed to elongate the peptide. Cleavage from the resin was performed using 2.5 vol % trifluoroacetic acid (TFA) in dichloromethane (10 mL per gram of resin) for 15 min. The resin was washed with dichloromethane and the combined filtrates were concentrated in vacuo to 1/3 of their original volume. Subsequently, isopropanol/water (1/3, v/v) was added and the mixture was concentrated in vacuo to 1/2 of their original volume. The precipitated oligopeptide-O-Cam-ester was filtered off and washed twice with water followed by lyophilisation from acetonitrile/water (3/1, v/v). Products were generally obtained in a yield >90% with a purity of >95% according to HPLC analysis. [table-us-00001-en] Product NMR data Ac-Asp(OtBu)-Leu- 1H NMR (DMSO-d6, 300 MHz): delta = 0.84 (dd, J = 6.3 and Ser(tBu)-Lys(Boc)- 10.8 Hz, 6H), 1.09-2.55 (m, 43H), 2.70-2.77 (m, 1H), 3.44- Gln(Trt)-OCam 3.46 (m, 2H), 4.16-4.41 (m, 6H), 4.53-4.57 (m, 1H), 6.76 (s, Seq. ID No: 1 1H), 7.08-7-34 (m, 19H), 7.75 (d, J = 7.2 Hz, 2H), 8.06 (d, J = 7.2 Hz, 1H), 8.24-8.32 (m, 2H), 8.53 (m, 1H). 13C NMR (DMSO-d6, 75 MHz): delta = 21.5, 22.3, 22.9, 24.0, 27.1, 27.6, 28.2, 32.2, 37.2, 49.3, 51.1, 51.6, 52.0, 53.2, 61.3, 62.2, 69.1, 82.8, 77.2, 80.0, 126.2, 127.4, 128.4, 144.8, 155.4, 168.4, 169.0, 169.2, 170.5, 170.9, 171.2, 172.6.

Reference： [1]Patent: US9598714,2017,B2 .Location in patent: Page/Page column 19; 20

57
[ 35661-60-0 ]
C₄₁H₃₆N₂O₇ [ No CAS ]
[ 71989-33-8 ]
[ 71989-26-9 ]
[ 117833-18-8 ]
Ac-Asp(OtBu)-Leu-Ser(tBu)-Lys(Boc)-Gln(Trt)-OCam-Leu-NH2 [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: Synthesis of Oligopeptide-OCam-Xxx-NH2 Esters (Oligopeptide Ester i) with R2 an Amino Acid Residue with a C-Terminal Carboxyamide Functionality) (0119) 1 gram of Sieber resin (Xanthenyl linker, with a loading of 0.5 mmol/gram) was washed with dichloromethane (10 mL, 2×2 min), NMP 10 mL, (2×2 min) and Fmoc-deprotected using piperidine/NMP (10 mL, 1/4, v/v, 2×8 min). After washing with NMP (10 mL, 2×2 min), dichloromethane (10 mL, 2×2 min) and NMP (10 mL, 2×2 min), Fmoc-Xxx-OH (4 equiv.) was coupled to the resin using HBTU (4 equiv.), HOBt (4 equiv.) and DiPEA (8 equiv.) in NMP (10 mL, 45 min). After washing with NMP (10 mL, 2×2 min), dichloromethane (10 mL, 2×2 min) and NMP (10 mL, 2×2 min), the amino acid was Fmoc-deprotected using piperidine/NMP (10 mL, 1/4, v/v, 2×8 min) the resin was washed with NMP (10 mL, 2×2 min), dichloromethane (10 mL, 2×2 min) and NMP (10 mL, 2×2 min), followed by coupling of Fmoc-Xxx-O-CH2-COOH (2 equiv.) using HBTU (2 equiv.), HOBt (2 equiv.) and DiPEA (4 equiv.) in NMP (10 mL, 90 min). After washing with NMP (10 mL, 2×2 min), dichloromethane (10 mL, 2×2 min) and NMP (10 mL, 2×2 min), standard SPPS protocols (see Fmoc Solid Phase Peptide Synthesis by W. C. Chan and P. D. White, Oxford university press, 2004) were followed to elongate the peptide. Cleavage and purification of the oligopeptide-OCam-Xxx-NH2 esters was identical to protocol 2. Products were generally obtained in a yield >90% with a purity of >95% according to HPLC analysis.

Reference： [1]Patent: US9598714,2017,B2 .Location in patent: Page/Page column 22; 23; 24; 27; 28

58
[ 117833-18-8 ]
(2S,5S)-3,6-diaza-2-[4-(tert-butoxycarbonyl)aminobutyl]-5-(tert-butoxycarbonyl)methyl-4,7-dioxooctanoic acid [ No CAS ]

Reference： [1]Tetrahedron,2018,vol. 74,p. 1253 - 1268

59
[ 117833-18-8 ]
methyl (7S,10S)-5,8,11-triaza-7-[4-(tert-butoxycarbonyl)aminobutyl]-10-(tert-butoxycarbonyl)methyl-6,9,12-trioxotridecanoate [ No CAS ]

Reference： [1]Tetrahedron,2018,vol. 74,p. 1253 - 1268

60
[ 117833-18-8 ]
C₁₇H₃₀N₄O₇*C₂HF₃O₂ [ No CAS ]

Reference： [1]Tetrahedron,2018,vol. 74,p. 1253 - 1268

61
[ 2389-48-2 ]
[ 117833-18-8 ]
methyl (2S,5S)-3,6-diaza-2-[4-(tert-butoxycarbonyl)aminobutyl]-5-(tert-butoxycarbonyl)methyl-4,7-dioxooctanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 12h;Inert atmosphere; Sealed tube;	General procedure: The acid, HOBt, EDCI, and the amine hydrochloride were placed in a flask, and then placed under high vacuum to dry. The vessel was then sealed and flushed with N2. Anhydrous DMF and DIPEA were added at rt and the solution was allowed to stir at rt for 12h (in cases where the amine was present as the free base, DIPEA was not necessary and therefore excluded). The reaction was diluted with water until precipitation occurred (30mL). The aqueous mixture was extracted with CH2Cl2 (3×50mL) and the combined CH2Cl2 extracts were thoroughly washed with water (3×30mL) dried (MgSO4) and concentrated in vacuo yield the desired amide.

Reference： [1]Tetrahedron,2018,vol. 74,p. 1253 - 1268

62
[ 524-38-9 ]
[ 117833-18-8 ]
4-(tert-butyl) 1-(1,3-dioxoisoindolin-2-yl) acetylaspartate [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 19178 - 19185

Same Skeleton Products

Related Products

Historical Records

Related Functional Groups of
[ 117833-18-8 ]

Amino Acid Derivatives

[ 84192-88-1 ]

Ac-Glu(OtBu)-OH

Similarity: 0.92

[ 205524-46-5 ]

(R)-tert-Butyl 5-oxopyrrolidine-2-carboxylate

Similarity: 0.87

[ 35418-16-7 ]

(S)-tert-Butyl 5-oxopyrrolidine-2-carboxylate

Similarity: 0.87

[ 4071-36-7 ]

(S)-Ethyl 2-acetamido-4-methylpentanoate

Similarity: 0.83

[ 163277-80-3 ]

(2S,3R)-2-Acetamido-3-(tert-butoxy)butanoic acid

Similarity: 0.82

Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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 -

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
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
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
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. 117833-18-8 ] {[proInfo.proName]}

Quality Control of [ 117833-18-8 ]

Related Doc. of [ 117833-18-8 ]

Product Details of [ 117833-18-8 ]

Calculated chemistry of [ 117833-18-8 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 117833-18-8 ]

Application In Synthesis of [ 117833-18-8 ]

[ 117833-18-8 ] Synthesis Path-Upstream 1~3

[ 117833-18-8 ] Synthesis Path-Downstream 1~62

Related Functional Groups of [ 117833-18-8 ]

Amino Acid Derivatives

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 117833-18-8 ]