4-methylsulfanyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid

Systemtic Name: 4-methylsulfanyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid Openeye Name: 4-methylsulfanyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid CAS Name: 4-(methylthio)-2-[[(E)-1-oxo-3-(1,3,5-trimethyl-4-pyrazolyl)prop-2-enyl]amino]butanoic acid IUPAC Name: 4-methylsulfanyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid Traditional Name: 4-(methylthio)-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)acryloyl]amino]butyric acid Formula: C14H21N3O3S MolecularWeight: 311.39984

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C)C)C=CC(=O)NC(CCSC)C(=O)O

Isomeric SMILES

CC1=C(C(=NN1C)C)/C=C/C(=O)NC(CCSC)C(=O)O

InChI

InChI=1S/C14H21N3O3S/c1-9-11(10(2)17(3)16-9)5-6-13(18)15-12(14(19)20)7-8-21-4/h5-6,12H,7-8H2,1-4H3,(H,15,18)(H,19,20)/b6-5+