(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonyl-amino]pyridin-4-yl]amino]propanoic acid

Systemtic Name: (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonyl-amino]pyridin-4-yl]amino]propanoic acid Openeye Name: (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[methyl(p-tolylsulfonyl)amino]-4-pyridyl]amino]propanoic acid CAS Name: (2S)-3-[4-[dimethylamino(oxo)methoxy]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]-4-pyridinyl]amino]propanoic acid IUPAC Name: (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]pyridin-4-yl]amino]propanoic acid Traditional Name: (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[methyl(tosyl)amino]-4-pyridyl]amino]propionic acid Formula: C25H28N4O6S MolecularWeight: 512.57802

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(C)C2=NC=CC(=C2)NC(CC3=CC=C(C=C3)OC(=O)N(C)C)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(C)C2=NC=CC(=C2)N[C@@H](CC3=CC=C(C=C3)OC(=O)N(C)C)C(=O)O

InChI

InChI=1S/C25H28N4O6S/c1-17-5-11-21(12-6-17)36(33,34)29(4)23-16-19(13-14-26-23)27-22(24(30)31)15-18-7-9-20(10-8-18)35-25(32)28(2)3/h5-14,16,22H,15H2,1-4H3,(H,26,27)(H,30,31)/t22-/m0/s1