(2S)-2-[(3-tert-butyl-5-methyl-4-oxidanyl-phenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[(3-tert-butyl-5-methyl-4-oxidanyl-phenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[(3-tert-butyl-4-hydroxy-5-methyl-phenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[(3-tert-butyl-4-hydroxy-5-methyl-benzyl)amino]-3-(4-hydroxyphenyl)propionic acid Formula: C21H27NO4 MolecularWeight: 357.44338

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC(=C1)CNC(CC2=CC=C(C=C2)O)C(=O)O)C(C)(C)C)O

Isomeric SMILES

CC1=C(C(=CC(=C1)CN[C@@H](CC2=CC=C(C=C2)O)C(=O)O)C(C)(C)C)O

InChI

InChI=1S/C21H27NO4/c1-13-9-15(10-17(19(13)24)21(2,3)4)12-22-18(20(25)26)11-14-5-7-16(23)8-6-14/h5-10,18,22-24H,11-12H2,1-4H3,(H,25,26)/t18-/m0/s1