CAS No.198904-86-8,Des-N-(methoxycarbonyl)-L-tert-leucine Bis-Boc Atazanavir Suppliers

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Basic Information

Molecular Structure:
CAS No.:	198904-86-8
Name:	Des-N-(methoxycarbonyl)-L-tert-leucine Bis-Boc Atazanavir
Article Data:	12

Formula:	C₃₂H₄₂N₄O₅
Molecular Weight:	562.709
Synonyms:	Hydrazinecarboxylic acid, 2-[(2S,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]-, 1,1-dimethylethyl ester;
EINECS:	606-396-7
Density:	1.157 g/cm³
Melting Point:	184 °C
Appearance:	off-white
PSA:	113.02000
LogP:	6.26900

Synthetic route

: 98760-08-8
(2R,3S)-3-[N-(tert-butyloxycarbonyl)amino]-1,2-epoxy-4-phenylbutane

: 198904-85-7
N-1-(tert-butoxycarbonyl)-N-2-[4-(pyridine-2-yl)benzyl]hydrazine

: 198904-86-8
1-[4-(pyridine-2-yl)phenyl]-5(S)-2,5-bis[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2-azahexane

Conditions

Conditions	Yield
In isopropyl alcohol for 24h; Inert atmosphere; Reflux; Large scale;	85.4%
In isopropyl alcohol Heating / reflux;	75%
In isopropyl alcohol for 16h; Heating;	69%

: 198905-10-1
1-(4-(pyridin-2-yl)-phenyl)-1-oxo-5(S)-2,5-di[(tert-butoxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2-azahexane

: 198904-86-8
1-[4-(pyridine-2-yl)phenyl]-5(S)-2,5-bis[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2-azahexane

Conditions

Conditions	Yield
With diisobutylaluminium hydride at 0℃; for 2.5h;	60%

: 98760-08-8, 98818-34-9, 98818-35-0, 103127-56-6, 98737-29-2
(1-oxiranyl-2-phenylethyl)carbamic acid tert-butyl ester

: 198904-85-7
N-1-(tert-butoxycarbonyl)-N-2-[4-(pyridine-2-yl)benzyl]hydrazine

: 198904-86-8
1-[4-(pyridine-2-yl)phenyl]-5(S)-2,5-bis[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2-azahexane

Conditions

Conditions	Yield
In isopropyl alcohol at 65℃; for 16h;	57%
In isopropyl alcohol at 65 - 85℃; for 16h; Product distribution / selectivity;	35%
In isopropyl alcohol at 85℃; for 16h;	35%

: 109-04-6
2-bromo-pyridine

: 198904-86-8
1-[4-(pyridine-2-yl)phenyl]-5(S)-2,5-bis[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2-azahexane

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 1.) Mg, I2, 2.) <1,3-bis(diphenylphosphino)propane>nickel(II) chloride, diisobutylaluminum hydride, 3.) aq. HCl 2: 93 percent / ethanol / 4 h / Heating 3: 89 percent / H2 / 10percent Pd/C / methanol 4: 69 percent / propan-2-ol / 16 h / Heating View Scheme
Multi-step reaction with 4 steps 1: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / toluene; ethanol / 20 h / 76 °C / Inert atmosphere 2: toluene; isopropyl alcohol / 2 h / 80 - 85 °C / Inert atmosphere; Large scale 3: palladium 10% on activated carbon; sodium formate / water; ethanol / 1.5 h / 57 °C 4: isopropyl alcohol / 24 h / Inert atmosphere; Reflux; Large scale View Scheme

: 127406-56-8
2-(4-formylphenyl)pyridine

: 198904-86-8
1-[4-(pyridine-2-yl)phenyl]-5(S)-2,5-bis[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2-azahexane

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 93 percent / ethanol / 4 h / Heating 2: 89 percent / H2 / 10percent Pd/C / methanol 3: 69 percent / propan-2-ol / 16 h / Heating View Scheme
Multi-step reaction with 3 steps 1: toluene; isopropyl alcohol / 2 h / 80 - 85 °C / Inert atmosphere; Large scale 2: palladium 10% on activated carbon; sodium formate / water; ethanol / 1.5 h / 57 °C 3: isopropyl alcohol / 24 h / Inert atmosphere; Reflux; Large scale View Scheme

: 24856-58-4
1,1-dimethoxy-1-(4-bromophenyl)methane

: 198904-86-8
1-[4-(pyridine-2-yl)phenyl]-5(S)-2,5-bis[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2-azahexane

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 1.) Mg, I2, 2.) <1,3-bis(diphenylphosphino)propane>nickel(II) chloride, diisobutylaluminum hydride, 3.) aq. HCl 2: 93 percent / ethanol / 4 h / Heating 3: 89 percent / H2 / 10percent Pd/C / methanol 4: 69 percent / propan-2-ol / 16 h / Heating View Scheme

: 857904-11-1
N-(tert-butoxycarbonyl)-N'-[4-(pyridin-2-yl)phenylmethylidene]hydrazine

: 198904-86-8
1-[4-(pyridine-2-yl)phenyl]-5(S)-2,5-bis[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2-azahexane

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 89 percent / H2 / 10percent Pd/C / methanol 2: 69 percent / propan-2-ol / 16 h / Heating View Scheme

: 870-46-2
t-butoxycarbonylhydrazine

: 198904-86-8
1-[4-(pyridine-2-yl)phenyl]-5(S)-2,5-bis[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2-azahexane

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 53 percent / H2, AcOH / Raney Ni / methanol / 750.06 Torr / Ambient temperature 2: NaBH3CN, TsOH / 1,2-dimethoxy-ethane / Ambient temperature 3: 1.) aq. borax; 2.) MTBD 4: 60 percent / DIBAH / 2.5 h / 0 °C View Scheme

: 72155-45-4
Boc-L-phenylalaninal

: 198904-86-8
1-[4-(pyridine-2-yl)phenyl]-5(S)-2,5-bis[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2-azahexane

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 39 percent / BnEt3N(1+)*Cl(1-) / H2O; CH2Cl2 / 0 °C 2: 53 percent / H2, AcOH / Raney Ni / methanol / 750.06 Torr / Ambient temperature 3: NaBH3CN, TsOH / 1,2-dimethoxy-ethane / Ambient temperature 4: 1.) aq. borax; 2.) MTBD 5: 60 percent / DIBAH / 2.5 h / 0 °C View Scheme

: 198905-09-8
4-Pyridin-2-yl-benzoic acid (1R,2S)-2-tert-butoxycarbonylamino-1-(tert-butoxycarbonyl-hydrazonomethyl)-3-phenyl-propyl ester

: 198904-86-8
1-[4-(pyridine-2-yl)phenyl]-5(S)-2,5-bis[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2-azahexane

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: NaBH3CN, TsOH / 1,2-dimethoxy-ethane / Ambient temperature 2: 1.) aq. borax; 2.) MTBD 3: 60 percent / DIBAH / 2.5 h / 0 °C View Scheme

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Specification

The 1-[4-(Pyridin-2-yl)phenyl]-5-(s)-2,5-bis[(tert-butyloxycarbonyl)-amino]-4(s)-hydroxyl-6-phenyl-2-azahexane, with the CAS registry number 198904-86-8, is also known as Hydrazinecarboxylic acid, 2-[(2S,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]-, 1,1-dimethylethyl ester. It belongs to the product categories of Aromatics Compounds; Aromatics; Chiral Reagents; Heterocycles. This chemical's molecular formula is C₃₂H₄₂N₄O₅ and molecular weight is 562.6997. What's more, its systematic name is called Tert-butyl 2-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-2-(4-pyridin-2-ylbenzyl)hydrazinecarboxylate.

Physical properties about this chemical are: (1)ACD/LogP: 6.24; (2)#of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.16; (4)ACD/LogD (pH 7.4): 6.23; (5)ACD/BCF (pH 5.5): 27340.09; (6)ACD/BCF (pH 7.4): 32179.68; (7)ACD/KOC (pH 5.5): 49729.9; (8)ACD/KOC (pH 7.4): 58532.8; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 113.02 Å²; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 159.04 cm³; (15)Molar Volume: 486.2 cm³; (16)Polarizability: 63.05×10^-24cm³; (17)Surface Tension: 47 dyne/cm; (18)Density: 1.157 g/cm³.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(NC(=O)OC(C)(C)C)Cc2ccc(cc2)c3ccccn3
(2) InChI: InChI=1/C32H42N4O5/c1-31(2,3)40-29(38)34-27(20-23-12-8-7-9-13-23)28(37)22-36(35-30(39)41-32(4,5)6)21-24-15-17-25(18-16-24)26-14-10-11-19-33-26/h7-19,27-28,37H,20-22H2,1-6H3,(H,34,38)(H,35,39)/t27-,28-/m0/s1
(3) InChIKey: KYSDBVSJLBOZDZ-NSOVKSMOBH