3-(3-methylphenyl)-3-[[1-phenoxycarbonyl-3-(phenylmethyl)sulfonyl-1,3-diazinan-2-yl]carbonylamino]propanoic acid

Systemtic Name: 3-(3-methylphenyl)-3-[[1-phenoxycarbonyl-3-(phenylmethyl)sulfonyl-1,3-diazinan-2-yl]carbonylamino]propanoic acid Openeye Name: 3-[(1-benzylsulfonyl-3-phenoxycarbonyl-hexahydropyrimidine-2-carbonyl)amino]-3-(m-tolyl)propanoic acid CAS Name: 3-(3-methylphenyl)-3-[[oxo-[1-[oxo(phenoxy)methyl]-3-(phenylmethyl)sulfonyl-1,3-diazinan-2-yl]methyl]amino]propanoic acid IUPAC Name: 3-[(1-benzylsulfonyl-3-phenoxycarbonyl-1,3-diazinane-2-carbonyl)amino]-3-(3-methylphenyl)propanoic acid Traditional Name: 3-[(1-benzylsulfonyl-3-carbophenoxy-hexahydropyrimidine-2-carbonyl)amino]-3-(m-tolyl)propionic acid Formula: C29H31N3O7S MolecularWeight: 565.63734

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C(CC(=O)O)NC(=O)C2N(CCCN2S(=O)(=O)CC3=CC=CC=C3)C(=O)OC4=CC=CC=C4

Isomeric SMILES

CC1=CC(=CC=C1)C(CC(=O)O)NC(=O)C2N(CCCN2S(=O)(=O)CC3=CC=CC=C3)C(=O)OC4=CC=CC=C4

InChI

InChI=1S/C29H31N3O7S/c1-21-10-8-13-23(18-21)25(19-26(33)34)30-27(35)28-31(29(36)39-24-14-6-3-7-15-24)16-9-17-32(28)40(37,38)20-22-11-4-2-5-12-22/h2-8,10-15,18,25,28H,9,16-17,19-20H2,1H3,(H,30,35)(H,33,34)