(phenylmethyl) 2-[[2-[(4-chloranyl-3-nitro-phenyl)carbonylamino]-4-methylsulfanyl-butanoyl]amino]ethanoate

Systemtic Name: (phenylmethyl) 2-[[2-[(4-chloranyl-3-nitro-phenyl)carbonylamino]-4-methylsulfanyl-butanoyl]amino]ethanoate Openeye Name: benzyl 2-[[2-[(4-chloro-3-nitro-benzoyl)amino]-4-methylsulfanyl-butanoyl]amino]acetate CAS Name: 2-[[2-[[(4-chloro-3-nitrophenyl)-oxomethyl]amino]-4-(methylthio)-1-oxobutyl]amino]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]acetate Traditional Name: 2-[[2-[(4-chloro-3-nitro-benzoyl)amino]-4-(methylthio)butanoyl]amino]acetic acid benzyl ester Formula: C21H22ClN3O6S MolecularWeight: 479.93388

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)NCC(=O)OCC1=CC=CC=C1)NC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

Isomeric SMILES

CSCCC(C(=O)NCC(=O)OCC1=CC=CC=C1)NC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H22ClN3O6S/c1-32-10-9-17(24-20(27)15-7-8-16(22)18(11-15)25(29)30)21(28)23-12-19(26)31-13-14-5-3-2-4-6-14/h2-8,11,17H,9-10,12-13H2,1H3,(H,23,28)(H,24,27)