5-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoic acid

Base Information

• Chemical Name: 5-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoic acid
• CAS No.: 212567-95-8
• Molecular Formula: C16H29N3O6
• Molecular Weight: 359.423
• European Community (EC) Number: 866-364-5
• Mol file: 212567-95-8.mol

Synonyms:212567-95-8;5-(2,3-bis(tert-butoxycarbonyl)guanidino)pentanoic acid;5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoic acid;5-(2,3-Bis(tert-butoxycarbonyl)-guanidino)pentanoic acid;(E)-5-(2,3-BIS(TERT-BUTOXYCARBONYL)GUANIDINO)PENTANOIC ACID;SCHEMBL1795152;SCHEMBL12514747;SCHEMBL18262806;MFCD30185854;AKOS037647347;AS-73397;CID 15484285;W12282;A912182;EN300-23409991;5-(2,3-bis(tert-butoxycarbonyl)guanidino)pentanoicacid;(E)-5-(2,3-Bis(t-butoxycarbonyl)guanidino)pentanoic acid;5-{[bis({[(tert-butoxy)carbonyl]amino})methylidene]amino}pentanoic acid;5-[({[(tert-butoxy)carbonyl]amino}({[(tert-butoxy)carbonyl]imino})methyl)amino]pentanoic acid

Chemical Property of 5-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoic acid

Chemical Property:

• PKA: 4.68±0.10(Predicted)
• PSA: 126.32000
• Density: 1.15±0.1 g/cm3(Predicted)
• LogP: 3.42850
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 359.20563565
• Heavy Atom Count: 25
• Complexity: 471

Purity/Quality:

97% ^*data from raw suppliers

5-(2,3-Bis(tert-butoxycarbonyl)-guanidino)pentanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC(=NCCCCC(=O)O)NC(=O)OC(C)(C)C

Technology Process of 5-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoic acid

There total 6 articles about 5-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoic 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: 91.0%

N,N'-bis( tert-butoxycarbonyl)-1H-pyrazole-1-carboxamidine (152120-54-2,862686-58-6,1143572-00-2) + 5-aminopentanoic acid (660-88-8) → N,N'-bis-tert-butoxycarbonyl-5-guanidino-pentanoic acid (212567-95-8)

Guidance literature:

In pyridine; at 25 ℃; for 48h;

Reference yield:

tert-butyl N-[[tert-butoxycarbonylamino]-[5-hydroxypentylamino]methylene]carbamate (170983-44-5) → N,N'-bis-tert-butoxycarbonyl-5-guanidino-pentanoic acid (212567-95-8)

Guidance literature:

With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; [bis(acetoxy)iodo]benzene; In water; acetonitrile; at 20 ℃; for 3h;

DOI:10.1016/j.bmc.2022.116616

Reference yield:

5-hydroxypentylamine (2508-29-4) → N,N'-bis-tert-butoxycarbonyl-5-guanidino-pentanoic acid (212567-95-8)

Guidance literature:

Multi-step reaction with 2 steps

1: N-ethyl-N,N-diisopropylamine / methanol / 2 h / 20 °C

2: [bis(acetoxy)iodo]benzene; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical / acetonitrile; water / 3 h / 20 °C

With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; [bis(acetoxy)iodo]benzene; N-ethyl-N,N-diisopropylamine; In methanol; water; acetonitrile;

DOI:10.1016/j.bmc.2022.116616

upstream raw materials:

N,N'-bis( tert-butoxycarbonyl)-1H-pyrazole-1-carboxamidine

5-aminopentanoic acid

5-hydroxypentylamine

tert-butyl N-[[tert-butoxycarbonylamino]-[5-hydroxypentylamino]methylene]carbamate

Downstream raw materials:

N,N'-bis-tert-butoxycarbonyl-4-(5-guanidino-pentanoylamino)-benzoic acid methyl ester

C₃₃H₄₆N₄O₇

C₇₀H₉₈F₆N₁₄O₁₈

C₂₃H₂₅F₃N₆O₃S

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