ethyl (2S)-2-azanyl-4-methyl-pentanoate; 4-(4-methylphenyl)sulfonyl-1,4-thiazine-3-carboxylic acid

Systemtic Name: ethyl (2S)-2-azanyl-4-methyl-pentanoate; 4-(4-methylphenyl)sulfonyl-1,4-thiazine-3-carboxylic acid Openeye Name: ethyl (2S)-2-amino-4-methyl-pentanoate; 4-(p-tolylsulfonyl)-1,4-thiazine-3-carboxylic acid CAS Name: (2S)-2-amino-4-methylpentanoic acid ethyl ester; 4-(4-methylphenyl)sulfonyl-1,4-thiazine-3-carboxylic acid IUPAC Name: ethyl (2S)-2-amino-4-methylpentanoate; 4-(4-methylphenyl)sulfonyl-1,4-thiazine-3-carboxylic acid Traditional Name: (2S)-2-amino-4-methyl-valeric acid ethyl ester; 4-tosyl-1,4-thiazine-3-carboxylic acid Formula: C20H28N2O6S2 MolecularWeight: 456.57612

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CC(C)C)N.CC1=CC=C(C=C1)S(=O)(=O)N2C=CSC=C2C(=O)O

Isomeric SMILES

CCOC(=O)[C@H](CC(C)C)N.CC1=CC=C(C=C1)S(=O)(=O)N2C=CSC=C2C(=O)O

InChI

InChI=1S/C12H11NO4S2.C8H17NO2/c1-9-2-4-10(5-3-9)19(16,17)13-6-7-18-8-11(13)12(14)15;1-4-11-8(10)7(9)5-6(2)3/h2-8H,1H3,(H,14,15);6-7H,4-5,9H2,1-3H3/t;7-/m.0/s1