2-[(2-butan-2-yl-5-methyl-4-sulfanyl-heptanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: 2-[(2-butan-2-yl-5-methyl-4-sulfanyl-heptanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: 3-(4-hydroxyphenyl)-2-[(5-methyl-2-sec-butyl-4-sulfanyl-heptanoyl)amino]propanoic acid CAS Name: 2-[(2-butan-2-yl-4-mercapto-5-methyl-1-oxoheptyl)amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: 2-[(2-butan-2-yl-5-methyl-4-sulfanylheptanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: 3-(4-hydroxyphenyl)-2-[(4-mercapto-5-methyl-2-sec-butyl-heptanoyl)amino]propionic acid Formula: C21H33NO4S MolecularWeight: 395.55602

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(CC(C(C)CC)S)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O

Isomeric SMILES

CCC(C)C(CC(C(C)CC)S)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O

InChI

InChI=1S/C21H33NO4S/c1-5-13(3)17(12-19(27)14(4)6-2)20(24)22-18(21(25)26)11-15-7-9-16(23)10-8-15/h7-10,13-14,17-19,23,27H,5-6,11-12H2,1-4H3,(H,22,24)(H,25,26)