2-azanyl-3-phenyl-propanoic acid; (phenylmethyl) 4-methylbenzenesulfonate

Systemtic Name: 2-azanyl-3-phenyl-propanoic acid; (phenylmethyl) 4-methylbenzenesulfonate Openeye Name: 2-amino-3-phenyl-propanoic acid; benzyl 4-methylbenzenesulfonate CAS Name: 2-amino-3-phenylpropanoic acid; 4-methylbenzenesulfonic acid (phenylmethyl) ester IUPAC Name: 2-amino-3-phenylpropanoic acid; benzyl 4-methylbenzenesulfonate Traditional Name: 2-amino-3-phenyl-propionic acid; 4-methylbenzenesulfonic acid benzyl ester Formula: C23H25NO5S MolecularWeight: 427.5133

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2=CC=CC=C2.C1=CC=C(C=C1)CC(C(=O)O)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2=CC=CC=C2.C1=CC=C(C=C1)CC(C(=O)O)N

InChI

InChI=1S/C14H14O3S.C9H11NO2/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13;10-8(9(11)12)6-7-4-2-1-3-5-7/h2-10H,11H2,1H3;1-5,8H,6,10H2,(H,11,12)