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

Systemtic Name: 3-[2-azanyl-4-oxidanyl-3-(2-phenylethanoyl)phenyl]-2-[(3-methyl-2-sulfanyl-butanoyl)amino]propanoic acid Openeye Name: 3-[2-amino-4-hydroxy-3-(2-phenylacetyl)phenyl]-2-[(3-methyl-2-sulfanyl-butanoyl)amino]propanoic acid CAS Name: 3-[2-amino-4-hydroxy-3-(1-oxo-2-phenylethyl)phenyl]-2-[(2-mercapto-3-methyl-1-oxobutyl)amino]propanoic acid IUPAC Name: 3-[2-amino-4-hydroxy-3-(2-phenylacetyl)phenyl]-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoic acid Traditional Name: 3-[2-amino-4-hydroxy-3-(2-phenylacetyl)phenyl]-2-[(2-mercapto-3-methyl-butanoyl)amino]propionic acid Formula: C22H26N2O5S MolecularWeight: 430.51724

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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)CC2=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)CC2=CC=CC=C2)N)C(=O)O)S

InChI

InChI=1S/C22H26N2O5S/c1-12(2)20(30)21(27)24-15(22(28)29)11-14-8-9-16(25)18(19(14)23)17(26)10-13-6-4-3-5-7-13/h3-9,12,15,20,25,30H,10-11,23H2,1-2H3,(H,24,27)(H,28,29)