2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-(phenylmethyl)amino]-3-phenyl-propanoic acid

Systemtic Name: 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-(phenylmethyl)amino]-3-phenyl-propanoic acid Openeye Name: 2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-phenyl-propanoic acid CAS Name: 2-[[2-(pentylthio)-1,3-benzothiazol-6-yl]sulfonyl-(phenylmethyl)amino]-3-phenylpropanoic acid IUPAC Name: 2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-phenylpropanoic acid Traditional Name: 2-[[2-(amylthio)-1,3-benzothiazol-6-yl]sulfonyl-benzyl-amino]-3-phenyl-propionic acid Formula: C28H30N2O4S3 MolecularWeight: 554.7438

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)C(CC4=CC=CC=C4)C(=O)O

Isomeric SMILES

CCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)C(CC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C28H30N2O4S3/c1-2-3-10-17-35-28-29-24-16-15-23(19-26(24)36-28)37(33,34)30(20-22-13-8-5-9-14-22)25(27(31)32)18-21-11-6-4-7-12-21/h4-9,11-16,19,25H,2-3,10,17-18,20H2,1H3,(H,31,32)