3-[2-azanyl-4-oxidanyl-3-(3-phenylmethoxybutanoyl)phenyl]-2-[(3-methyl-2-sulfanyl-butanoyl)amino]propanoic acid

Systemtic Name: 3-[2-azanyl-4-oxidanyl-3-(3-phenylmethoxybutanoyl)phenyl]-2-[(3-methyl-2-sulfanyl-butanoyl)amino]propanoic acid Openeye Name: 3-[2-amino-3-(3-benzyloxybutanoyl)-4-hydroxy-phenyl]-2-[(3-methyl-2-sulfanyl-butanoyl)amino]propanoic acid CAS Name: 3-[2-amino-4-hydroxy-3-(1-oxo-3-phenylmethoxybutyl)phenyl]-2-[(2-mercapto-3-methyl-1-oxobutyl)amino]propanoic acid IUPAC Name: 3-[2-amino-4-hydroxy-3-(3-phenylmethoxybutanoyl)phenyl]-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoic acid Traditional Name: 3-[2-amino-3-(3-benzoxybutanoyl)-4-hydroxy-phenyl]-2-[(2-mercapto-3-methyl-butanoyl)amino]propionic acid Formula: C25H32N2O6S MolecularWeight: 488.59638

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H32N2O6S/c1-14(2)23(34)24(30)27-18(25(31)32)12-17-9-10-19(28)21(22(17)26)20(29)11-15(3)33-13-16-7-5-4-6-8-16/h4-10,14-15,18,23,28,34H,11-13,26H2,1-3H3,(H,27,30)(H,31,32)