tert-butyl (3S)-3-azanyl-3-[3,5-bis(bromanyl)-2-oxidanyl-phenyl]propanoate; 4-methylbenzenesulfonic acid

Systemtic Name: tert-butyl (3S)-3-azanyl-3-[3,5-bis(bromanyl)-2-oxidanyl-phenyl]propanoate; 4-methylbenzenesulfonic acid Openeye Name: tert-butyl (3S)-3-amino-3-(3,5-dibromo-2-hydroxy-phenyl)propanoate; 4-methylbenzenesulfonic acid CAS Name: (3S)-3-amino-3-(3,5-dibromo-2-hydroxyphenyl)propanoic acid tert-butyl ester; 4-methylbenzenesulfonic acid IUPAC Name: tert-butyl (3S)-3-amino-3-(3,5-dibromo-2-hydroxyphenyl)propanoate; 4-methylbenzenesulfonic acid Traditional Name: (3S)-3-amino-3-(3,5-dibromo-2-hydroxy-phenyl)propionic acid tert-butyl ester; tosylic acid Formula: C20H25Br2NO6S MolecularWeight: 567.2886

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C)OC(=O)CC(C1=CC(=CC(=C1O)Br)Br)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C)OC(=O)C[C@@H](C1=CC(=CC(=C1O)Br)Br)N

InChI

InChI=1S/C13H17Br2NO3.C7H8O3S/c1-13(2,3)19-11(17)6-10(16)8-4-7(14)5-9(15)12(8)18;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,10,18H,6,16H2,1-3H3;2-5H,1H3,(H,8,9,10)/t10-;/m0./s1