(Z)-2-[2-formamido-6-[2-[1-(4-methoxyphenyl)propan-2-ylamino]-1-oxidanyl-ethyl]-3-oxidanyl-phenyl]but-2-enedioic acid hydrate

Systemtic Name: (Z)-2-[2-formamido-6-[2-[1-(4-methoxyphenyl)propan-2-ylamino]-1-oxidanyl-ethyl]-3-oxidanyl-phenyl]but-2-enedioic acid hydrate Openeye Name: (Z)-2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]phenyl]but-2-enedioic acid hydrate CAS Name: (Z)-2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]-2-butenedioic acid hydrate IUPAC Name: (Z)-2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid hydrate Traditional Name: (Z)-2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]phenyl]but-2-enedioic acid hydrate Formula: C23H28N2O9 MolecularWeight: 476.47642

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC=C(C=C1)OC)NCC(C2=C(C(=C(C=C2)O)NC=O)C(=CC(=O)O)C(=O)O)O.O

Isomeric SMILES

CC(CC1=CC=C(C=C1)OC)NCC(C2=C(C(=C(C=C2)O)NC=O)/C(=C/C(=O)O)/C(=O)O)O.O

InChI

InChI=1S/C23H26N2O8.H2O/c1-13(9-14-3-5-15(33-2)6-4-14)24-11-19(28)16-7-8-18(27)22(25-12-26)21(16)17(23(31)32)10-20(29)30;/h3-8,10,12-13,19,24,27-28H,9,11H2,1-2H3,(H,25,26)(H,29,30)(H,31,32);1H2/b17-10-;