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Structure of Boc-Met-OH
CAS No.: 2488-15-5

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Quality Control of [ 2488-15-5 ] Purity: 97% SDS Specification

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Product Details of [ 2488-15-5 ]

CAS No. :	2488-15-5
Formula :	C₁₀H₁₉NO₄S
M.W :	249.33
SMILES Code :	O=C(O)[C@@H](NC(OC(C)(C)C)=O)CCSC
English Name :	Boc-Met-OH
MDL No. :	MFCD00065586
InChI Key :	IMUSLIHRIYOHEV-ZETCQYMHSA-N
Pubchem ID :	89857

Safety of [ 2488-15-5 ]

GHS Pictogram:
Signal Word:
Hazard Statements:
Precautionary Statements:
Class:
UN#:
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Computational Chemistry of [ 2488-15-5 ] Show Less

Physicochemical Properties

Num. heavy atoms	16
Num. arom. heavy atoms	0
Fraction Csp3	0.8
Num. rotatable bonds	8
Num. H-bond acceptors	4.0
Num. H-bond donors	2.0
Molar Refractivity	64.06
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	100.93 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.03
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	1.56
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.72
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.13
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	0.82
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.45

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.84
Solubility	3.6 mg/ml ; 0.0144 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.29
Solubility	0.128 mg/ml ; 0.000513 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-1.57
Solubility	6.76 mg/ml ; 0.0271 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.71 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.56

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<2.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	3.15

Application In Synthesis of [ 2488-15-5 ]

* 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 [ 2488-15-5 ]

[ 2488-15-5 ] Synthesis Path-Downstream 1~14

1
[ 6066-82-6 ]
[ 2488-15-5 ]
[ 3845-64-5 ]

Yield	Reaction Conditions	Operation in experiment
100%	With dicyclohexyl-carbodiimide In tetrahydrofuran at 0℃; for 18h;	17.b b) The preparation of N-t-butyloxycarbonyt-methioiiine N-oxysuccinimide ester, Boc-Met-OSu 5.67 g (27.5 mmol) DCCD in 20 ml THF cooled to 0°C was added to a solution of 5.88 g (25.0 mmol) Boc-Met-OH and 3.165 g (27.5 mmol) N-hydroxysuccinimide in 60 ml of cold THF under vigorous stirring. The reaction mixturewas stirred at 0°C for 18 h. The precipitate was filtered off, and the filtrate was evaporated. The oily residue was dissolvedin 40 ml CH2Cl2 and allowed to stand at 0°C for 24 h. The resulting crystals were filtered off, and the filtrate was evaporatedto give a crystalline product in a quantitative yield.
66%	With N-ethylmorpholine;; benzotriazol-1-ol In dichloromethane 1) 0 deg C, 2 h, 2) overnight, r.t.;
	With dicyclohexyl-carbodiimide In ethyl acetate a.) 0 deg C, 2 h, b.) r.t., 18 h;

	With dicyclohexyl-carbodiimide
	With dicyclohexyl-carbodiimide In N,N-dimethyl-formamide at 0 - 20℃; for 13h;
	With dicyclohexyl-carbodiimide In acetonitrile at -20℃;
	With dicyclohexyl-carbodiimide In dichloromethane at 0 - 20℃;
	With dicyclohexyl-carbodiimide In tetrahydrofuran at 0℃; Inert atmosphere;
	With dicyclohexyl-carbodiimide In dichloromethane at 25℃; for 2h; Inert atmosphere;
	With dicyclohexyl-carbodiimide In ethyl acetate at 20℃; for 24h;	General procedure for the synthesis of N4 amino acid-acylated nucleosides 4a-h General procedure: Appropriate amino acid 1a-h (6.66 mmol) was dissolved in 24 mL of 1,4-dioxane and water mixture (1:1), 13.3 mL of 1 N NaOH (2 mol. eq.) was slowly added and the mixture was chilled in the freezer for 20 min. Di-tert-butyl dicarbonate (10 mmol) was added and the mixture was stirred for 3 hours at room temperature. The reaction was monitored by TLC analysis. After the reaction was completed, the solvent mixture was concentrated to 2-5 mL using a rotary evaporator and aqueous solution of citric acid (10%) was added until pH reached 2.0. The mixture was extracted with ethyl acetate. The organic phase was dried with anhydrous sodium sulphate and evaporated under reduced pressure to recover Boc-protected amino acid 2a-h. The protected amino acid 2a-h was dissolved in 30 mL of ethyl acetate, 7.33 mmol of N-hydroxysuccinimide and 7.33 mmol of N,N'-dicyclohexylcarbodiimide were added and the reaction mixture was stirred for 24 hours at room temperature. The formed white precipitate was filtered, ethyl acetate was removed under reduced pressure to obtain N-Boc protected and NHS-activated amino acid 3a-h. The protected-activated acid was dissolved in dimethylformamide (8-10 mL) and 2'-deoxycytidine (6.66 mmol) was added. The reaction mixture was stirred for 5 days at room temperature. After the reaction was completed, dimethylformamide was removed using a rotary evaporator and the residue was purified by column chromatography (silica gel, chloroform/methanol mixture, 100:0→85:15). The products were obtained in 34-85% yields. Synthesized nucleosides were characterized by NMR spectroscopy and HPLC-MS analysis.
	With dicyclohexyl-carbodiimide In tetrahydrofuran at 0 - 20℃; Inert atmosphere;

References: [1]Current Patent Assignee: FEDERAL STATE UNITARY ENTERPRISE OF RUSSIAN FEDERATION - EP2397488, 2019, B1 Location in patent: Paragraph 0188.
[2]Appel, Rolf; Glaesel, Ursula [Chemische Berichte, 1980, vol. 113, # 11, p. 3511 - 3516].
[3]Modder, Johan F.; Vrieze, Kees; Spek, Anthony L.; Koten, Gerard van [Journal of Organic Chemistry, 1991, vol. 56, # 19, p. 5606 - 5610].
[4]Lyons, Anthony Q.; Pettit, Leslie D. [Journal of the Chemical Society, Dalton Transactions, 1984, p. 2305 - 2308].
[5]Dalpiaz, Alessandro; Scatturin, Angelo; Vertuani, Gianni; Pecoraro, Rita; Borea, Pier Andrea; Varani, Katia; Traniello, Serena; Spisani, Susanna [European Journal of Pharmacology, 2001, vol. 411, # 3, p. 327 - 333].
[6]Wallén, Erik A. A.; Christiaans, Johannes A. M.; Jarho, Elina M.; Forsberg, Markus M.; Venäläinen, Jarkko I.; Männistö, Pekka T.; Gynther, Jukka [Journal of Medicinal Chemistry, 2003, vol. 46, # 21, p. 4543 - 4551].
[7]Kuhn; Owen; Bader; Wittinghofer; Kuhlmann; Waldmann [Journal of the American Chemical Society, 2001, vol. 123, # 6, p. 1023 - 1035].
[8]Crich, David; Sana, Kasinath; Guo, Songpo [Organic Letters, 2007, vol. 9, # 22, p. 4423 - 4426].
[9]Furutani, Masahiro; Kudo, Kazuaki [Chemistry Letters, 2013, vol. 42, # 6, p. 601 - 603].
[10]Yang, Jinhua; Wang, Changliu; Xu, Silin; Zhao, Junfeng [Angewandte Chemie - International Edition, 2019, vol. 58, # 5, p. 1382 - 1386][Angew. Chem., 2019, vol. 131, p. 1396 - 1400,5].
[11]Koplūnaitė, Martyna; Butkutė, Kamilė; Meškys, Rolandas; Tauraitė, Daiva [Tetrahedron Letters, 2020, vol. 61, # 49].
[12]Zhang, Yiwei; Saha, Shuvendu; Esser, Yannik C. C.; Ting, Chi P. [Journal of the American Chemical Society, 2024, vol. 146, # 26, p. 17629 - 17635].

2
[ 2488-15-5 ]
[ 115491-90-2 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine In dichloromethane Ambient temperature;

References: [1]Grenouillat, Denis; Senet, Jean-Pierre; Sennyey, Gerard [Tetrahedron Letters, 1987, vol. 28, # 47, p. 5827 - 5828].

3
[ 22823-50-3 ]
[ 2488-15-5 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid In diethyl ether

References: [1]Ponomareva-Stepnaya, M. A.; Alfeeva, L. Yu.; Maksimova, L. A.; Nazavibat'ko, V. N.; Kamenskii, A. A.; et al. [Pharmaceutical Chemistry Journal, 1981, vol. 15, # 10, p. 720 - 725][Khimiko-Farmatsevticheskii Zhurnal, 1981, vol. 15, # 10, p. 37 - 42].

4
[ 2488-15-5 ]
[ 7536-58-5 ]
[ 13734-34-4 ]
[ 47355-10-2 ]
Boc-Gly [ No CAS ]
[ 23446-11-9 ]