(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4,4-dimethylpentanoic acid

Base Information

• Chemical Name: (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4,4-dimethylpentanoic acid
• CAS No.: 139551-74-9
• Molecular Formula: C₂₂H₂₅NO₄
• Molecular Weight: 367.445
• Hs Code.: 29225090
• European Community (EC) Number: 810-059-1
• Wikidata: Q76146256
• Mol file: 139551-74-9.mol

Synonyms:139551-74-9;(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4,4-dimethylpentanoic acid;Fmoc-beta-t-butyl-L-alanine;Fmoc-Ala(tBu)-OH;L-Leucine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-methyl-;Fmoc-b-tBu-Ala-OH;MFCD00671389;N-Fmoc-4-methyl-L-leucine;FMOC-gamma-methyl-L-leucine;SCHEMBL2367428;RPLVCXKSSXJFDS-IBGZPJMESA-N;Fmoc-t-butyl-L-alanine, AldrichCPR;AKOS015837134;AKOS015907934;CS-W007051;DS-16274;EN300-6474828;A857728;L-Leucine,N-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-methyl-;N-(9-Fluorenylmethyloxycarbonyl)-neopentylglycine (Fmoc-L-NptGly-OH);(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4,4-dimethylpentanoic acid;(S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-4,4-dimethylpentanoic acid

Chemical Property of (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4,4-dimethylpentanoic acid

Chemical Property:

• PSA: 75.63000
• Density: 1.189±0.06 g/cm3 (20 ºC 760 Torr)
• LogP: 4.80540
• Storage Temp.: 2-8°C
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 367.17835828
• Heavy Atom Count: 27
• Complexity: 519

Purity/Quality:

99%, ^*data from raw suppliers

Fmoc-neopentylglycine ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
• Isomeric SMILES: CC(C)(C)C[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
• Uses: Fmoc-t-butyl-L-alanine is used in the synthesis arylaminoethyl amides as noncovalent inhibitors of cathepsin S. It is also an intermediate used to prepare oxamyl dipeptide caspase inhibitors developed for the treatment of stroke.

Technology Process of (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4,4-dimethylpentanoic acid

There total 2 articles about (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4,4-dimethylpentanoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 80.0%

(fluorenylmethoxy)carbonyl chloride (28920-43-6) + (R)-2-amino-4,4-dimethylpentanoic acid (88319-43-1) → (R)-N-[(fluoren-9-yl)methoxycarbonyl]-2-amino-4,4-dimethylpentanoic acid (139551-74-9,359766-58-8)

Guidance literature:

With sodium carbonate; In 1,4-dioxane; water; at 10 - 20 ℃;

DOI:10.1016/S0022-328X(01)00783-5

Reference yield: 60.0%

(fluorenylmethoxy)carbonyl chloride (28920-43-6) + (S)-2-Amino-4,4-dimethyl-pentanoic acid (57224-50-7) → (S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-4,4-dimethylpentanoic acid (139551-74-9,359766-58-8)

Guidance literature:

With sodium hydrogencarbonate; In tetrahydrofuran; water; at 0 - 20 ℃; for 5h;

DOI:10.1002/pep2.24070

Reference yield:

(S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-4,4-dimethylpentanoic acid (139551-74-9,359766-58-8) → (3S,7S,10R,16S,E)-10-(3-chloro-4-methoxybenzyl)-16-((R)-1-((4-methoxybenzyl)oxy)propan-2-yl)-6,6,7-trimethyl-3-neopentyl-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetraone

Guidance literature:

Multi-step reaction with 4 steps

1.1: dmap; triethylamine; 2,4,6-trichlorobenzoyl chloride / tetrahydrofuran / 5 h / 20 °C

2.1: piperidine / dichloromethane / 4 h / 20 °C / Inert atmosphere

3.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; 1-hydroxy-7-aza-benzotriazole / N,N-dimethyl-formamide / 0.5 h / 20 °C

3.2: 4 h / 20 °C

4.1: Grubbs catalyst first generation / dichloromethane / 6 h / 20 °C / Inert atmosphere

With piperidine; Grubbs catalyst first generation; dmap; 1-hydroxy-7-aza-benzotriazole; 2,4,6-trichlorobenzoyl chloride; triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide;

upstream raw materials:

(fluorenylmethoxy)carbonyl chloride

(S)-2-Amino-4,4-dimethyl-pentanoic acid

(R)-2-amino-4,4-dimethylpentanoic acid

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