4-methylbenzenesulfonic acid; (phenylmethyl) N-[2-[(1-azanyl-3-methyl-butyl)amino]-2-oxidanylidene-1-phenyl-ethyl]carbamate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) N-[2-[(1-azanyl-3-methyl-butyl)amino]-2-oxidanylidene-1-phenyl-ethyl]carbamate Openeye Name: benzyl N-[2-[(1-amino-3-methyl-butyl)amino]-2-oxo-1-phenyl-ethyl]carbamate; 4-methylbenzenesulfonic acid CAS Name: N-[2-[(1-amino-3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl N-[2-[(1-amino-3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate; 4-methylbenzenesulfonic acid Traditional Name: N-[2-[(1-amino-3-methyl-butyl)amino]-2-keto-1-phenyl-ethyl]carbamic acid benzyl ester; tosylic acid Formula: C28H35N3O6S MolecularWeight: 541.659

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)CC(N)NC(=O)C(C1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)CC(N)NC(=O)C(C1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C21H27N3O3.C7H8O3S/c1-15(2)13-18(22)23-20(25)19(17-11-7-4-8-12-17)24-21(26)27-14-16-9-5-3-6-10-16;1-6-2-4-7(5-3-6)11(8,9)10/h3-12,15,18-19H,13-14,22H2,1-2H3,(H,23,25)(H,24,26);2-5H,1H3,(H,8,9,10)