1-[(4-Nitrophenyl)methyl] (2S,4S)-2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-1-pyrrolidinecarboxylate
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![1-[(4-Nitrophenyl)methyl] (2S,4S)-2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-1-pyrrolidinecarboxylate structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/3affc09b61e149bfa87076f6b2deaeb3.png "1-[(4-Nitrophenyl)methyl] (2S,4S)-2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-1-pyrrolidinecarboxylate")
1-[(4-Nitrophenyl)methyl] (2S,4S)-2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-1-pyrrolidinecarboxylate
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CAS No:
202467-69-4
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Formula:
C20H19N3O7S
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Chemical Name:
1-[(4-Nitrophenyl)methyl] (2S,4S)-2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-1-pyrrolidinecarboxylate
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Synonyms:
1-Pyrrolidinecarboxylic acid,2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-,1-[(4-nitrophenyl)methyl] ester,(2S,4S)-;1-Pyrrolidinecarboxylic acid,2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-,1-[(4-nitrophenyl)methyl] ester,(2S-cis)-;1-[(4-Nitrophenyl)methyl] (2S,4S)-2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-1-pyrrolidinecarboxylate;3-[[[(2S,4S)-1-(4-Nitrobenzyloxycarbonyl)-4-mercaptopyrrolidin-2-yl]carbonyl]amino]benzoic acid
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CAS No:
1-[(4-Nitrophenyl)methyl] (2S,4S)-2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-1-pyrrolidinecarboxylate Basic Attributes
445.45
445.45
1308068-626-2
2933990090
1-[(4-Nitrophenyl)methyl] (2S,4S)-2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-1-pyrrolidinecarboxylate Use and Manufacturing
In 60 °C conditions, containing m-aminobenzoic acid to (9.45g, 68 . 9mmol) methanol solution of 200g in, added tributylphosphine 1g and 4MHCl/methanol solution 400 ml, then slowly adding raw material I (19.8g, 64 . 28mmol) methanol solution of 220g, stirring reaction at the same temperature and 3h, the slurry reaction cooling and filtering, to obtain white crystal, white crystal washing with methanol, vacuum drying, get compound 127.8g, molar yield 97percent, HPLC purity 99.2percentUnder nitrogen protection, Nitro (1S, 4S) -3-oxo-2-thia-5- azabicyclo [2.2.1] heptane-5-carboxylic anhydride (3)Add 700mL glacial acetic acid, 50g m-aminobenzoic acid (room temperature), The color of the solution changes from cloudy to slightly clear and finally becomes turbid, Stir overnight. The next day filtration, Drying afforded 80 g of a white solid (10).
Computed Properties
Molecular Weight:445.4
XLogP3:2.4
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:6
Exact Mass:445.09437113
Monoisotopic Mass:445.09437113
Topological Polar Surface Area:143
Heavy Atom Count:31
Complexity:693
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1-[(4-Nitrophenyl)methyl] (2S,4S)-2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-1-pyrrolidinecarboxylate
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