4-Phenylbutyric Acid → HCID 178450712, compound
Reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([CH:7]1[N:8]([CH2:12][CH:13]([CH:14]([CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[NH:22][C:23]([CH:24]([NH2:25])[CH2:26][C:27]([NH2:28])=[O:29])=[O:30])[OH:31])[CH2:9][CH2:10][CH2:11]1)=[O:32].[CH2:55]([N:56]1[CH2:57][CH2:58][O:59][CH2:60][CH2:61]1)[CH3:62].[CH3:83][CH2:84][O:85][C:86](=[O:87])[CH3:88].[CH:63]1([N:64]=[C:65]=[N:66][CH:67]2[CH2:68][CH2:69][CH2:70][CH2:71][CH2:72]2)[CH2:73][CH2:74][CH2:75][CH2:76][CH2:77]1.[O:78]1[CH2:79][CH2:80][CH2:81][CH2:82]1.[OH:45][c:46]1[c:47]2[n:48][n:49][nH:50][c:51]2[cH:52][cH:53][cH:54]1.[c:33]1([CH2:39][CH2:40][CH2:41][C:42](=[O:43])[OH:44])[cH:34][cH:35][cH:36][cH:37][cH:38]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([CH:7]1[N:8]([CH2:12][CH:13]([CH:14]([CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[NH:22][C:23]([CH:24]([NH:25][C:42]([CH2:41][CH2:40][CH2:39][c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)=[O:43])[CH2:26][C:27]([NH2:28])=[O:29])=[O:30])[OH:31])[CH2:9][CH2:10][CH2:11]1)=[O:32]Participants
8
Sources & evidence
- ORD record
- ord-ce0275d8555240cb8a4fcdabe3e64e8a
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (3/10)
Reaction notes
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