2-[[(Z)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[[(Z)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[[(Z)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[(Z)-2-benzamido-3-[(4,6-dimethyl-2-pyrimidinyl)amino]-1-oxoprop-2-enyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[(Z)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[(Z)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]acryloyl]amino]-4-(methylthio)butyric acid Formula: C21H25N5O4S MolecularWeight: 443.5193

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)NC=C(C(=O)NC(CCSC)C(=O)O)NC(=O)C2=CC=CC=C2)C

Isomeric SMILES

CC1=CC(=NC(=N1)N/C=C(/C(=O)NC(CCSC)C(=O)O)\NC(=O)C2=CC=CC=C2)C

InChI

InChI=1S/C21H25N5O4S/c1-13-11-14(2)24-21(23-13)22-12-17(26-18(27)15-7-5-4-6-8-15)19(28)25-16(20(29)30)9-10-31-3/h4-8,11-12,16H,9-10H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)(H,22,23,24)/b17-12-