3-methyl-2-[[2-(2-phenylethanoylamino)-3-sulfanyl-propanoyl]amino]butanoic acid

Systemtic Name: 3-methyl-2-[[2-(2-phenylethanoylamino)-3-sulfanyl-propanoyl]amino]butanoic acid Openeye Name: 3-methyl-2-[[2-[(2-phenylacetyl)amino]-3-sulfanyl-propanoyl]amino]butanoic acid CAS Name: 2-[[3-mercapto-1-oxo-2-[(1-oxo-2-phenylethyl)amino]propyl]amino]-3-methylbutanoic acid IUPAC Name: 3-methyl-2-[[2-[(2-phenylacetyl)amino]-3-sulfanylpropanoyl]amino]butanoic acid Traditional Name: 2-[[3-mercapto-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-methyl-butyric acid Formula: C16H22N2O4S MolecularWeight: 338.42188

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC(=O)C(CS)NC(=O)CC1=CC=CC=C1

Isomeric SMILES

CC(C)C(C(=O)O)NC(=O)C(CS)NC(=O)CC1=CC=CC=C1

InChI

InChI=1S/C16H22N2O4S/c1-10(2)14(16(21)22)18-15(20)12(9-23)17-13(19)8-11-6-4-3-5-7-11/h3-7,10,12,14,23H,8-9H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)