3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid

C20H20FNO3S — CID 119241261

IUPAC3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)C2(c3ccccc3F)CC2)c1
InChIInChI=1S/C20H20FNO3S/c21-17-7-2-1-6-16(17)20(9-10-20)19(25)22-15-5-3-4-14(12-15)13-26-11-8-18(23)24/h1-7,12H,8-11,13H2,(H,22,25)(H,23,24)
InChIKeyDBWMJGPCTJNLCT-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.20
Rot. Bonds8

About 3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 119241261) has the molecular formula C20H20FNO3S and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID119241261
Molecular FormulaC20H20FNO3S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)C2(c3ccccc3F)CC2)c1
InChIInChI=1S/C20H20FNO3S/c21-17-7-2-1-6-16(17)20(9-10-20)19(25)22-15-5-3-4-14(12-15)13-26-11-8-18(23)24/h1-7,12H,8-11,13H2,(H,22,25)(H,23,24)
InChIKeyDBWMJGPCTJNLCT-UHFFFAOYSA-N
XLogP4.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.20
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-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241060
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
N-(3-acetylphenyl)-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 110423595
3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid
CID 166425168
2-[3-[[1-(2,4-difluorophenyl)cyclopentanecarbonyl]amino]phenyl]acetic acid
CID 120530680
2-[2-fluoro-4-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]phenyl]acetic acid
CID 122110125
2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]acetic acid
CID 122108126
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
N-(3-acetylphenyl)-1-(2-fluorophenyl)cyclobutane-1-carboxamide
CID 110438589
3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241222
3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241310
3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241089

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid (CID 119241261) is 3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(NC(=O)C2(c3ccccc3F)CC2)c1.
What is the InChIKey of 3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is DBWMJGPCTJNLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3S/c21-17-7-2-1-6-16(17)20(9-10-20)19(25)22-15-5-3-4-14(12-15)13-26-11-8-18(23)24/h1-7,12H,8-11,13H2,(H,22,25)(H,23,24).
What are the key properties of 3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 373.45 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119241261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).