Hydrochloric Acid → 2-[[2-Chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

HRID 179186Notes

Reaction equation

HRID 179186 reaction equation
[CH3:25][O:26][C:27](=[O:28])[CH:29]([CH2:30][NH:31][C:32]([c:33]1[s:34][cH:35][cH:36][cH:37]1)=[O:38])[NH2:39].[CH:1]([N:2]([CH:3]([CH3:4])[CH3:5])[CH2:6][CH3:7])([CH3:8])[CH3:9].[Cl:40][c:41]1[c:42]([C:43](=[O:44])[OH:45])[cH:46][cH:47][c:48]([C:50](=[O:51])[NH:52][CH2:53][c:54]2[cH:55][c:56]([OH:60])[cH:57][cH:58][cH:59]2)[cH:49]1.[ClH:24].[O:85]=[CH:86][N:87]([CH3:88])[CH3:89].[P-:61]([F:62])([F:63])([F:64])([F:65])([F:66])[F:67].[n:68]1([O:69][C:70]([N:71]([CH3:72])[CH3:73])=[N+:74]([CH3:75])[CH3:76])[c:77]2[cH:78][cH:79][cH:80][cH:81][c:82]2[n:83][n:84]1.[s:10]1[c:11]([C:15](=[O:16])[NH:17][CH2:18][CH:19]([NH2:20])[C:21](=[O:22])[OH:23])[cH:12][cH:13][cH:14]1>>[s:10]1[c:11]([C:15](=[O:16])[NH:17][CH2:18][CH:19]([NH:20][C:43]([c:42]2[c:41]([Cl:40])[cH:49][c:48]([C:50](=[O:51])[NH:52][CH2:53][c:54]3[cH:55][c:56]([OH:60])[cH:57][cH:58][cH:59]3)[cH:47][cH:46]2)=[O:44])[C:21](=[O:22])[OH:23])[cH:12][cH:13][cH:14]1

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 130500O-benzotriazol-1-yl-tetramethyluroniumHCID 226612782-Amino-3-(thiophene-2-carbonylamino)propanoic acidHCID 22661369Methyl 2-amino-3-(thiophene-2-carbonylamino)propanoateHCID 226613972-Chloro-4-[[(3-hydroxybenzyl)amino]carbonyl]benzoic acid

Product 1

HCID 226611832-[[2-Chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

Sources & evidence

ORD record
ord-a5a7615133d241b5879b156658ae7816
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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