(2S)-3-[4-(2-methoxy-6-oxidanyl-phenyl)phenyl]-2-[[3-(phenylsulfonyl)piperidin-3-yl]carbonylamino]propanoic acid

Systemtic Name: (2S)-3-[4-(2-methoxy-6-oxidanyl-phenyl)phenyl]-2-[[3-(phenylsulfonyl)piperidin-3-yl]carbonylamino]propanoic acid Openeye Name: (2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-(2-hydroxy-6-methoxy-phenyl)phenyl]propanoic acid CAS Name: (2S)-2-[[[3-(benzenesulfonyl)-3-piperidinyl]-oxomethyl]amino]-3-[4-(2-hydroxy-6-methoxyphenyl)phenyl]propanoic acid IUPAC Name: (2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-(2-hydroxy-6-methoxyphenyl)phenyl]propanoic acid Traditional Name: (2S)-2-[(3-besylnipecotoyl)amino]-3-[4-(2-hydroxy-6-methoxy-phenyl)phenyl]propionic acid Formula: C28H30N2O7S MolecularWeight: 538.612

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1C2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3(CCCNC3)S(=O)(=O)C4=CC=CC=C4)O

Isomeric SMILES

COC1=CC=CC(=C1C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3(CCCNC3)S(=O)(=O)C4=CC=CC=C4)O

InChI

InChI=1S/C28H30N2O7S/c1-37-24-10-5-9-23(31)25(24)20-13-11-19(12-14-20)17-22(26(32)33)30-27(34)28(15-6-16-29-18-28)38(35,36)21-7-3-2-4-8-21/h2-5,7-14,22,29,31H,6,15-18H2,1H3,(H,30,34)(H,32,33)/t22-,28?/m0/s1