(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-methyl-2-oxidanyl-4-phenyl-but-3-ynyl]azaniumyl]propanoate

Systemtic Name: (2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-methyl-2-oxidanyl-4-phenyl-but-3-ynyl]azaniumyl]propanoate Openeye Name: (2R)-2-[[(2R)-2-hydroxy-2-methyl-4-phenyl-but-3-ynyl]ammonio]-3-(1H-indol-3-yl)propanoate CAS Name: (2R)-2-[[(2R)-2-hydroxy-2-methyl-4-phenylbut-3-ynyl]ammonio]-3-(1H-indol-3-yl)propanoate IUPAC Name: (2R)-2-[[(2R)-2-hydroxy-2-methyl-4-phenylbut-3-ynyl]azaniumyl]-3-(1H-indol-3-yl)propanoate Traditional Name: (2R)-2-[[(2R)-2-hydroxy-2-methyl-4-phenyl-but-3-ynyl]ammonio]-3-(1H-indol-3-yl)propionate Formula: C22H22N2O3 MolecularWeight: 362.42168

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Descriptors Computed from Structure

Canonical SMILES:

CC(C[NH2+]C(CC1=CNC2=CC=CC=C21)C(=O)[O-])(C#CC3=CC=CC=C3)O

Isomeric SMILES

C[C@](C[NH2+][C@H](CC1=CNC2=CC=CC=C21)C(=O)[O-])(C#CC3=CC=CC=C3)O

InChI

InChI=1S/C22H22N2O3/c1-22(27,12-11-16-7-3-2-4-8-16)15-24-20(21(25)26)13-17-14-23-19-10-6-5-9-18(17)19/h2-10,14,20,23-24,27H,13,15H2,1H3,(H,25,26)/t20-,22-/m1/s1