3-[[2-(6-cyano-2,2-dimethyl-3-oxidanyl-3,4-dihydrochromen-4-yl)phenyl]amino]propanoic acid

Systemtic Name: 3-[[2-(6-cyano-2,2-dimethyl-3-oxidanyl-3,4-dihydrochromen-4-yl)phenyl]amino]propanoic acid Openeye Name: 3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl)anilino]propanoic acid CAS Name: 3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)anilino]propanoic acid IUPAC Name: 3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid Traditional Name: 3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl)anilino]propionic acid Formula: C21H22N2O4 MolecularWeight: 366.41038

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(C(C(C2=C(O1)C=CC(=C2)C#N)C3=CC=CC=C3NCCC(=O)O)O)C

Isomeric SMILES

CC1(C(C(C2=C(O1)C=CC(=C2)C#N)C3=CC=CC=C3NCCC(=O)O)O)C

InChI

InChI=1S/C21H22N2O4/c1-21(2)20(26)19(15-11-13(12-22)7-8-17(15)27-21)14-5-3-4-6-16(14)23-10-9-18(24)25/h3-8,11,19-20,23,26H,9-10H2,1-2H3,(H,24,25)