3-[Benzyl(methyl)carbamoyl]prop-2-enoic acid

Base Information

• Chemical Name: 3-[Benzyl(methyl)carbamoyl]prop-2-enoic acid
• CAS No.: 685543-78-6
• Molecular Formula: C12H13NO3
• Molecular Weight: 219.24
• DSSTox Substance ID: DTXSID901202565

Synonyms:3-[benzyl(methyl)carbamoyl]prop-2-enoic acid;685543-78-6;(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoic acid;642437-08-9;(2E)-3-[BENZYL(METHYL)CARBAMOYL]PROP-2-ENOIC ACID;SCHEMBL4017346;DTXSID901202565;HMS1754L04;AKOS000198810;3-[benzyl(methyl)carbamoyl]prop-2-enoicacid;EN300-09012;Z55992921;(2E)-4-[Methyl(phenylmethyl)amino]-4-oxo-2-butenoic acid

Chemical Property of 3-[Benzyl(methyl)carbamoyl]prop-2-enoic acid

Chemical Property:

• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 219.08954328
• Heavy Atom Count: 16
• Complexity: 280

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN(CC1=CC=CC=C1)C(=O)C=CC(=O)O
• Isomeric SMILES: CN(CC1=CC=CC=C1)C(=O)/C=C/C(=O)O

Technology Process of 3-[Benzyl(methyl)carbamoyl]prop-2-enoic acid

There total 2 articles about 3-[Benzyl(methyl)carbamoyl]prop-2-enoic 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: 93.0%

(E)-4-[methyl(phenylmethyl)amino]-4-oxo-2-butenoic acid ethyl ester (945379-56-6) → (E)-4-[methyl(phenylmethyl)amino]-4-oxo-2-butenoic acid (685543-78-6)

Guidance literature:

With lithium hydroxide monohydrate; In tetrahydrofuran; water; at 20 - 25 ℃;

DOI:10.3390/MOLECULES25102463

Reference yield:

benzyl-methyl-amine (103-67-3) → (E)-4-[methyl(phenylmethyl)amino]-4-oxo-2-butenoic acid (685543-78-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 77 percent / aq. NaOH / methanol

With sodium hydroxide; In methanol;

DOI:10.1021/jm049938j

Reference yield: 77.0%

(E)-4-[methyl(phenylmethyl)amino]-4-oxo-2-butenoic acid (685543-78-6) + Cbz-Leu-Glu(O-t-Bu)-Thr-NHNHCH2COO-t-Bu (646532-81-2) → 4-(1-{N'-[3-(benzyl-methyl-carbamoyl)-acryloyl]-N'-tert-butoxycarbonylmethyl-hydrazinocarbonyl}-2-hydroxy-propylcarbamoyl)-4-(2-benzyloxycarbonylamino-4-methyl-pentanoylamino)-butyric acid tert-butyl ester (685543-86-6)

Guidance literature:

With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; In N,N-dimethyl-formamide; at 20 ℃;

DOI:10.1021/jm049938j

upstream raw materials:

(E)-4-[methyl(phenylmethyl)amino]-4-oxo-2-butenoic acid ethyl ester

benzyl-methyl-amine

Downstream raw materials:

4-(1-{N'-[3-(benzyl-methyl-carbamoyl)-acryloyl]-N'-tert-butoxycarbonylmethyl-hydrazinocarbonyl}-2-hydroxy-propylcarbamoyl)-4-(2-benzyloxycarbonylamino-4-methyl-pentanoylamino)-butyric acid tert-butyl ester

4-(1-{N'-[3-(benzyl-methyl-carbamoyl)-acryloyl]-N'-tert-butoxycarbonylmethyl-hydrazinocarbonyl}-2-methyl-propylcarbamoyl)-4-(2-benzyloxycarbonylamino-3-tert-butoxycarbonyl-propionylamino)-butyric acid tert-butyl ester

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