2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-[(2-nitrophenyl)methyl]amino]propanoic acid

Systemtic Name: 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-[(2-nitrophenyl)methyl]amino]propanoic acid Openeye Name: 2-[[4-(tert-butoxycarbonylamino)phenyl]sulfonyl-[(2-nitrophenyl)methyl]amino]propanoic acid CAS Name: 2-[[4-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]phenyl]sulfonyl-[(2-nitrophenyl)methyl]amino]propanoic acid IUPAC Name: 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-[(2-nitrophenyl)methyl]amino]propanoic acid Traditional Name: 2-[[4-(tert-butoxycarbonylamino)phenyl]sulfonyl-(2-nitrobenzyl)amino]propionic acid Formula: C21H25N3O8S MolecularWeight: 479.5035

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)N(CC1=CC=CC=C1[N+](=O)[O-])S(=O)(=O)C2=CC=C(C=C2)NC(=O)OC(C)(C)C

Isomeric SMILES

CC(C(=O)O)N(CC1=CC=CC=C1[N+](=O)[O-])S(=O)(=O)C2=CC=C(C=C2)NC(=O)OC(C)(C)C

InChI

InChI=1S/C21H25N3O8S/c1-14(19(25)26)23(13-15-7-5-6-8-18(15)24(28)29)33(30,31)17-11-9-16(10-12-17)22-20(27)32-21(2,3)4/h5-12,14H,13H2,1-4H3,(H,22,27)(H,25,26)