(2S)-2-[(3,3-dimethyl-8-oxidanyl-1-oxidanylidene-4H-isochromen-7-yl)carbonylamino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[(3,3-dimethyl-8-oxidanyl-1-oxidanylidene-4H-isochromen-7-yl)carbonylamino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[(8-hydroxy-3,3-dimethyl-1-oxo-isochromane-7-carbonyl)amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(8-hydroxy-3,3-dimethyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)-oxomethyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[(8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carbonyl)amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[(8-hydroxy-1-keto-3,3-dimethyl-isochroman-7-carbonyl)amino]-3-phenyl-propionic acid Formula: C21H21NO6 MolecularWeight: 383.39454

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2=C(C(=C(C=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)O)O)C(=O)O1)C

Isomeric SMILES

CC1(CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1)C

InChI

InChI=1S/C21H21NO6/c1-21(2)11-13-8-9-14(17(23)16(13)20(27)28-21)18(24)22-15(19(25)26)10-12-6-4-3-5-7-12/h3-9,15,23H,10-11H2,1-2H3,(H,22,24)(H,25,26)/t15-/m0/s1