4-methylbenzenesulfonic acid; (phenylmethyl) 2-[(2S,3S)-3-azanyl-2-methylsulfanyl-4-oxidanylidene-azetidin-1-yl]-3-methyl-but-2-enoate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) 2-[(2S,3S)-3-azanyl-2-methylsulfanyl-4-oxidanylidene-azetidin-1-yl]-3-methyl-but-2-enoate Openeye Name: benzyl 2-[(2S,3S)-3-amino-2-methylsulfanyl-4-oxo-azetidin-1-yl]-3-methyl-but-2-enoate; 4-methylbenzenesulfonic acid CAS Name: 2-[(2S,3S)-3-amino-2-(methylthio)-4-oxo-1-azetidinyl]-3-methyl-2-butenoic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl 2-[(2S,3S)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate; 4-methylbenzenesulfonic acid Traditional Name: 2-[(3S,4S)-3-amino-2-keto-4-(methylthio)azetidin-1-yl]-3-methyl-but-2-enoic acid benzyl ester; tosylic acid Formula: C23H28N2O6S2 MolecularWeight: 492.60822

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC(=C(C(=O)OCC1=CC=CC=C1)N2C(C(C2=O)N)SC)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(=C(C(=O)OCC1=CC=CC=C1)N2[C@H]([C@H](C2=O)N)SC)C

InChI

InChI=1S/C16H20N2O3S.C7H8O3S/c1-10(2)13(18-14(19)12(17)15(18)22-3)16(20)21-9-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,12,15H,9,17H2,1-3H3;2-5H,1H3,(H,8,9,10)/t12-,15-;/m0./s1