Acetic Acid → 2,3-dihydro-3-hydroxy-8-methyl-2-(4-methylphenyl)-1,5-benzothiazepin-4(5H)-one

HRID 288939Notes

Reaction equation

HRID 288939 reaction equation
[BH4-:10].[C:38]([OH:39])(=[O:40])[CH3:41].[CH3:12][c:13]1[cH:14][c:15]2[c:16]([cH:31][cH:32]1)[NH:17][C:18](=[O:30])[C:19](=[O:29])[CH:20]([c:22]1[cH:23][cH:24][c:25]([CH3:28])[cH:26][cH:27]1)[S:21]2.[NH2:1][CH:2]([C:3]([OH:4])=[O:5])[C:6]([CH3:7])([CH3:8])[CH3:9].[Na+:11].[O:33]1[CH2:34][CH2:35][CH2:36][CH2:37]1.[O:42]1[CH2:43][CH2:44][CH2:45][CH2:46]1>>[CH3:12][c:13]1[cH:14][c:15]2[c:16]([cH:31][cH:32]1)[NH:17][C:18](=[O:30])[CH:19]([OH:29])[CH:20]([c:22]1[cH:23][cH:24][c:25]([CH3:28])[cH:26][cH:27]1)[S:21]2

Participants

7

Reactant 6

HCID 176Acetic AcidHCID 923Sodium ionHCID 8028Tetrahydrofuran2×HCID 28123BorohydrideHCID 3061312-Amino-3,3-dimethylbutanoic acidHCID 190261378-methyl-2-(4-methyl-phenyl)-1,5-benzothiazepine-3,4(2H,5H)-dione

Product 1

HCID 136527352,3-dihydro-3-hydroxy-8-methyl-2-(4-methylphenyl)-1,5-benzothiazepin-4(5H)-one

Sources & evidence

ORD record
ord-faef836205ca452699f1268e8e8c1616
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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