(2S)-2-azanyl-3-(4-phenylmethoxyphenyl)propanoic acid; 4-methylbenzenesulfonic acid

Systemtic Name: (2S)-2-azanyl-3-(4-phenylmethoxyphenyl)propanoic acid; 4-methylbenzenesulfonic acid Openeye Name: (2S)-2-amino-3-(4-benzyloxyphenyl)propanoic acid; 4-methylbenzenesulfonic acid CAS Name: (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoic acid; 4-methylbenzenesulfonic acid IUPAC Name: (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoic acid; 4-methylbenzenesulfonic acid Traditional Name: (2S)-2-amino-3-(4-benzoxyphenyl)propionic acid; tosylic acid Formula: C23H25NO6S MolecularWeight: 443.5127

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC2=CC=C(C=C2)CC(C(=O)O)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC2=CC=C(C=C2)C[C@@H](C(=O)O)N

InChI

InChI=1S/C16H17NO3.C7H8O3S/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,15H,10-11,17H2,(H,18,19);2-5H,1H3,(H,8,9,10)/t15-;/m0./s1