3-[[4-[(4-tert-butylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoylamino]methyl]phenyl]carbonylamino]propanoic acid

Systemtic Name: 3-[[4-[(4-tert-butylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoylamino]methyl]phenyl]carbonylamino]propanoic acid Openeye Name: 3-[[4-[(4-tert-butylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid CAS Name: 3-[[[4-[(4-tert-butylcyclohexyl)-[[(3-methylsulfonylanilino)-oxomethyl]amino]methyl]phenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[4-[(4-tert-butylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid Traditional Name: 3-[[4-[(4-tert-butylcyclohexyl)-[(3-mesylphenyl)carbamoylamino]methyl]benzoyl]amino]propionic acid Formula: C29H39N3O6S MolecularWeight: 557.70146

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1CCC(CC1)C(C2=CC=C(C=C2)C(=O)NCCC(=O)O)NC(=O)NC3=CC(=CC=C3)S(=O)(=O)C

Isomeric SMILES

CC(C)(C)C1CCC(CC1)C(C2=CC=C(C=C2)C(=O)NCCC(=O)O)NC(=O)NC3=CC(=CC=C3)S(=O)(=O)C

InChI

InChI=1S/C29H39N3O6S/c1-29(2,3)22-14-12-20(13-15-22)26(19-8-10-21(11-9-19)27(35)30-17-16-25(33)34)32-28(36)31-23-6-5-7-24(18-23)39(4,37)38/h5-11,18,20,22,26H,12-17H2,1-4H3,(H,30,35)(H,33,34)(H2,31,32,36)