(4-pyrazol-1-ylphenyl)methyl (2S)-2-[(2-chloranyl-4-nitro-phenyl)carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: (4-pyrazol-1-ylphenyl)methyl (2S)-2-[(2-chloranyl-4-nitro-phenyl)carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: (4-pyrazol-1-ylphenyl)methyl (2S)-2-[(2-chloro-4-nitro-benzoyl)amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[(2-chloro-4-nitrophenyl)-oxomethyl]amino]-4-(methylthio)butanoic acid [4-(1-pyrazolyl)phenyl]methyl ester IUPAC Name: (4-pyrazol-1-ylphenyl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[(2-chloro-4-nitro-benzoyl)amino]-4-(methylthio)butyric acid (4-pyrazol-1-ylbenzyl) ester Formula: C22H21ClN4O5S MolecularWeight: 488.94394

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)OCC1=CC=C(C=C1)N2C=CC=N2)NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl

Isomeric SMILES

CSCC[C@@H](C(=O)OCC1=CC=C(C=C1)N2C=CC=N2)NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C22H21ClN4O5S/c1-33-12-9-20(25-21(28)18-8-7-17(27(30)31)13-19(18)23)22(29)32-14-15-3-5-16(6-4-15)26-11-2-10-24-26/h2-8,10-11,13,20H,9,12,14H2,1H3,(H,25,28)/t20-/m0/s1