ethyl (3S)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]butanoate; 4-methylbenzenesulfonic acid

Systemtic Name: ethyl (3S)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]butanoate; 4-methylbenzenesulfonic acid Openeye Name: ethyl (3S)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]butanoate; 4-methylbenzenesulfonic acid CAS Name: (3S)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]butanoic acid ethyl ester; 4-methylbenzenesulfonic acid IUPAC Name: ethyl (3S)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]butanoate; 4-methylbenzenesulfonic acid Traditional Name: (3S)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]butyric acid ethyl ester; tosylic acid Formula: C25H37NO7S MolecularWeight: 495.62878

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(C(CC(=O)OCC)NC(C)C1=CC=CC=C1)OCC.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCOC([C@H](CC(=O)OCC)N[C@H](C)C1=CC=CC=C1)OCC.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C18H29NO4.C7H8O3S/c1-5-21-17(20)13-16(18(22-6-2)23-7-3)19-14(4)15-11-9-8-10-12-15;1-6-2-4-7(5-3-6)11(8,9)10/h8-12,14,16,18-19H,5-7,13H2,1-4H3;2-5H,1H3,(H,8,9,10)/t14-,16+;/m1./s1