3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid

C20H19F2NO3S — CID 119241222

IUPAC3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)C2CC2c2ccc(F)cc2F)c1
InChIInChI=1S/C20H19F2NO3S/c21-13-4-5-15(18(22)9-13)16-10-17(16)20(26)23-14-3-1-2-12(8-14)11-27-7-6-19(24)25/h1-5,8-9,16-17H,6-7,10-11H2,(H,23,26)(H,24,25)
InChIKeyLGCHMARZFGYMHX-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.41
Rot. Bonds8

About 3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 119241222) has the molecular formula C20H19F2NO3S and a molecular weight of 391.44 g/mol. Its IUPAC name is 3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID119241222
Molecular FormulaC20H19F2NO3S
Molecular Weight391.44 g/mol
Exact Mass391.11
IUPAC Name3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)C2CC2c2ccc(F)cc2F)c1
InChIInChI=1S/C20H19F2NO3S/c21-13-4-5-15(18(22)9-13)16-10-17(16)20(26)23-14-3-1-2-12(8-14)11-27-7-6-19(24)25/h1-5,8-9,16-17H,6-7,10-11H2,(H,23,26)(H,24,25)
InChIKeyLGCHMARZFGYMHX-UHFFFAOYSA-N
XLogP4.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 124700868
cis-(1S,2R)-2-(2,4-difluorophenyl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]cyclopropane-1-carboxamide
CID 95979961
3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241234
3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241261
N-[3-(2-aminoethylsulfamoyl)phenyl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119465724
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526370
3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241213
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983
3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241060
2-[3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid
CID 124569997

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid (CID 119241222) is 3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(NC(=O)C2CC2c2ccc(F)cc2F)c1.
What is the InChIKey of 3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is LGCHMARZFGYMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO3S/c21-13-4-5-15(18(22)9-13)16-10-17(16)20(26)23-14-3-1-2-12(8-14)11-27-7-6-19(24)25/h1-5,8-9,16-17H,6-7,10-11H2,(H,23,26)(H,24,25).
What are the key properties of 3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 391.44 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119241222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).