2-[[2-[3-(methylamino)propylsulfanyl]-1,3-benzoxazol-5-yl]carbonylamino]-3-phenyl-propanoic acid

Systemtic Name: 2-[[2-[3-(methylamino)propylsulfanyl]-1,3-benzoxazol-5-yl]carbonylamino]-3-phenyl-propanoic acid Openeye Name: 2-[[2-[3-(methylamino)propylsulfanyl]-1,3-benzoxazole-5-carbonyl]amino]-3-phenyl-propanoic acid CAS Name: 2-[[[2-[3-(methylamino)propylthio]-1,3-benzoxazol-5-yl]-oxomethyl]amino]-3-phenylpropanoic acid IUPAC Name: 2-[[2-[3-(methylamino)propylsulfanyl]-1,3-benzoxazole-5-carbonyl]amino]-3-phenylpropanoic acid Traditional Name: 2-[[2-[3-(methylamino)propylthio]-1,3-benzoxazole-5-carbonyl]amino]-3-phenyl-propionic acid Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

CNCCCSC1=NC2=C(O1)C=CC(=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CNCCCSC1=NC2=C(O1)C=CC(=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C21H23N3O4S/c1-22-10-5-11-29-21-24-16-13-15(8-9-18(16)28-21)19(25)23-17(20(26)27)12-14-6-3-2-4-7-14/h2-4,6-9,13,17,22H,5,10-12H2,1H3,(H,23,25)(H,26,27)