4-{[tert-Butoxy(hydroxy)methylidene]amino}-5-hydroxy-5-iminopentanoate

Base Information

• Chemical Name: 4-{[tert-Butoxy(hydroxy)methylidene]amino}-5-hydroxy-5-iminopentanoate
• CAS No.: 18800-74-3
• Molecular Formula: C10H18N2O5
• Molecular Weight: 245.25
• Hs Code.: 2924199090
• DSSTox Substance ID: DTXSID50940280
• Wikidata: Q72509710
• Mol file: 18800-74-3.mol

Synonyms:DTXSID50940280;4-{[tert-Butoxy(hydroxy)methylidene]amino}-5-hydroxy-5-iminopentanoate

Chemical Property of 4-{[tert-Butoxy(hydroxy)methylidene]amino}-5-hydroxy-5-iminopentanoate

Chemical Property:

• Appearance/Colour: white powder or chunks
• Vapor Pressure: 3.69E-11mmHg at 25°C
• Melting Point: 116-120oC
• Boiling Point: 495.3 °C at 760 mmHg
• PKA: 4.51±0.10(Predicted)
• Flash Point: 253.3 °C
• PSA: 118.72000
• Density: 1.22 g/cm³
• LogP: 1.32100
• Storage Temp.: Store at RT.
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 245.11374665
• Heavy Atom Count: 17
• Complexity: 303

Purity/Quality:

99%, ^*data from raw suppliers

Boc-L-Glu-NH2 ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC(CCC(=O)[O-])C(=O)N
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)[O-])C(=O)N

Technology Process of 4-{[tert-Butoxy(hydroxy)methylidene]amino}-5-hydroxy-5-iminopentanoate

There total 1 articles about 4-{[tert-Butoxy(hydroxy)methylidene]amino}-5-hydroxy-5-iminopentanoate 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:

Boc-Glu(OBzl)-OH (13574-13-5) + chloroformic acid ethyl ester (541-41-3) → (4S)-4-(N-tert-butoxycarbonylamino)-4-(carbamoyl)butanoic acid (18800-74-3)

Guidance literature:

With ammonia; triethylamine; In tetrahydrofuran; methanol; water;

Reference yield: 71.0%

(4S)-4-(N-tert-butoxycarbonylamino)-4-(carbamoyl)butanoic acid (18800-74-3) + 4-Nitrophenyl chloroformate (7693-46-1) → N-Boc-L-γ-isoglutaminyl p-nitrophenyl ester

Guidance literature:

With dmap; triethylamine; In ethyl acetate; at 25 ℃; for 3h;

DOI:10.1016/S0968-0896(02)00165-7

Reference yield: 54.0%

2-{[(trifluoromethyl)sulfonyl]oxy}cyclohex-1-enecarboxylic acid methyl ester (93493-95-9) + (4S)-4-(N-tert-butoxycarbonylamino)-4-(carbamoyl)butanoic acid (18800-74-3) → C18H28N2O7 (1051923-04-6)

Guidance literature:

With tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; caesium carbonate; In 1,4-dioxane; at 80 ℃; for 4h;

DOI:10.1016/j.tetlet.2008.05.148

upstream raw materials:

Boc-Glu(OBzl)-OH

chloroformic acid ethyl ester

Downstream raw materials:

C₁₈H₂₈N₂O₇

C₁₆H₂₃N₃O₄

3-[(4S)-4-amino-4-(carbamoyl)butanamide]-benzene-1-sulfonic acid

Refernces