2-[(2-azanyl-3-phenyl-propanoyl)amino]-3-[6-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-yl]propanoic acid

Systemtic Name: 2-[(2-azanyl-3-phenyl-propanoyl)amino]-3-[6-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-yl]propanoic acid Openeye Name: 2-[(2-amino-3-phenyl-propanoyl)amino]-3-[6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-pyridyl]propanoic acid CAS Name: 2-[(2-amino-1-oxo-3-phenylpropyl)amino]-3-[6-[(1,3-benzoxazol-2-ylthio)methyl]-2-pyridinyl]propanoic acid IUPAC Name: 2-[(2-amino-3-phenylpropanoyl)amino]-3-[6-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-yl]propanoic acid Traditional Name: 3-[6-[(1,3-benzoxazol-2-ylthio)methyl]-2-pyridyl]-2-(phenylalanylamino)propionic acid Formula: C25H24N4O4S MolecularWeight: 476.54746

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)NC(CC2=NC(=CC=C2)CSC3=NC4=CC=CC=C4O3)C(=O)O)N

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)NC(CC2=NC(=CC=C2)CSC3=NC4=CC=CC=C4O3)C(=O)O)N

InChI

InChI=1S/C25H24N4O4S/c26-19(13-16-7-2-1-3-8-16)23(30)28-21(24(31)32)14-17-9-6-10-18(27-17)15-34-25-29-20-11-4-5-12-22(20)33-25/h1-12,19,21H,13-15,26H2,(H,28,30)(H,31,32)