(2S)-2-azanyl-3-[(2-azanyl-4,5-dimethyl-phenyl)amino]propanoic acid; 4-methylbenzenesulfonic acid

Systemtic Name: (2S)-2-azanyl-3-[(2-azanyl-4,5-dimethyl-phenyl)amino]propanoic acid; 4-methylbenzenesulfonic acid Openeye Name: (2S)-2-amino-3-(2-amino-4,5-dimethyl-anilino)propanoic acid; 4-methylbenzenesulfonic acid CAS Name: (2S)-2-amino-3-(2-amino-4,5-dimethylanilino)propanoic acid; 4-methylbenzenesulfonic acid IUPAC Name: (2S)-2-amino-3-(2-amino-4,5-dimethylanilino)propanoic acid; 4-methylbenzenesulfonic acid Traditional Name: (2S)-2-amino-3-(2-amino-4,5-dimethyl-anilino)propionic acid; tosylic acid Formula: C18H25N3O5S MolecularWeight: 395.4732

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC(=C(C=C1C)NCC(C(=O)O)N)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC(=C(C=C1C)NC[C@@H](C(=O)O)N)N

InChI

InChI=1S/C11H17N3O2.C7H8O3S/c1-6-3-8(12)10(4-7(6)2)14-5-9(13)11(15)16;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,9,14H,5,12-13H2,1-2H3,(H,15,16);2-5H,1H3,(H,8,9,10)/t9-;/m0./s1