(2S)-2-acetamido-4-methyl-pentanoate; [(1S)-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]azanium

Systemtic Name: (2S)-2-acetamido-4-methyl-pentanoate; [(1S)-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]azanium Openeye Name: (2S)-2-acetamido-4-methyl-pentanoate; [(1S)-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]ammonium CAS Name: (2S)-2-acetamido-4-methylpentanoate; [(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]ammonium IUPAC Name: (2S)-2-acetamido-4-methylpentanoate; [(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium Traditional Name: (2S)-2-acetamido-4-methyl-valerate; [(1S)-1-(3-ethoxy-4-methoxy-phenyl)-2-mesyl-ethyl]ammonium Formula: C20H34N2O7S MolecularWeight: 446.55816

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)[NH3+])OC.CC(C)CC(C(=O)[O-])NC(=O)C

Isomeric SMILES

CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)[NH3+])OC.CC(C)C[C@@H](C(=O)[O-])NC(=O)C

InChI

InChI=1S/C12H19NO4S.C8H15NO3/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-5(2)4-7(8(11)12)9-6(3)10/h5-7,10H,4,8,13H2,1-3H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t10-;7-/m10/s1