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3-[[2-[(4-fluorophenyl)carbamoylamino]-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid (HCID 178501002)|Huagongshe
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Compound
3-[[2-[(4-fluorophenyl)carbamoylamino]-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid
HCID
178501002
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Basic information
Standard SMILES
COC(=O)C(CSCC(CC(=O)O)C(=O)c1cccnc1)NC(=O)Nc1ccc(F)cc1
InChIKey
URVNYVSCUSZBEK-UHFFFAOYSA-N
Molecular formula
C21H22FN3O6S
Average molar mass
463.5 g/mol
Monoisotopic mass
463.12133477
Names & identifiers
IUPAC
3-[[2-[(4-fluorophenyl)carbamoylamino]-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid
Database identifiers
PubChem CID
22457716
Properties
Computed structural properties
XLogP
1.4
Topological polar surface area
160 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
9
Rotatable bonds
12
Heavy atoms
32
Formal charge
0
Complexity
659
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As solvent
HRID
178334
As product
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
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