2-[(2-azanyl-3-phenyl-propanoyl)amino]-3-[3-(1H-imidazol-2-ylsulfanylmethyl)phenyl]propanoic acid

Systemtic Name: 2-[(2-azanyl-3-phenyl-propanoyl)amino]-3-[3-(1H-imidazol-2-ylsulfanylmethyl)phenyl]propanoic acid Openeye Name: 2-[(2-amino-3-phenyl-propanoyl)amino]-3-[3-(1H-imidazol-2-ylsulfanylmethyl)phenyl]propanoic acid CAS Name: 2-[(2-amino-1-oxo-3-phenylpropyl)amino]-3-[3-[(1H-imidazol-2-ylthio)methyl]phenyl]propanoic acid IUPAC Name: 2-[(2-amino-3-phenylpropanoyl)amino]-3-[3-(1H-imidazol-2-ylsulfanylmethyl)phenyl]propanoic acid Traditional Name: 3-[3-[(1H-imidazol-2-ylthio)methyl]phenyl]-2-(phenylalanylamino)propionic acid Formula: C22H24N4O3S MolecularWeight: 424.51596

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC(=CC=C2)CSC3=NC=CN3)C(=O)O)N

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC(=CC=C2)CSC3=NC=CN3)C(=O)O)N

InChI

InChI=1S/C22H24N4O3S/c23-18(12-15-5-2-1-3-6-15)20(27)26-19(21(28)29)13-16-7-4-8-17(11-16)14-30-22-24-9-10-25-22/h1-11,18-19H,12-14,23H2,(H,24,25)(H,26,27)(H,28,29)