2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid

C11H11F2NO3S — CID 119225433

IUPAC2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(SC(F)F)cc1)C(=O)O
InChIInChI=1S/C11H11F2NO3S/c1-6(10(16)17)14-9(15)7-2-4-8(5-3-7)18-11(12)13/h2-6,11H,1H3,(H,14,15)(H,16,17)
InChIKeyMJFBJZFBAHEFKN-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.20
Rot. Bonds5

About 2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid

2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid (PubChem CID 119225433) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
PubChem CID119225433
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(SC(F)F)cc1)C(=O)O
InChIInChI=1S/C11H11F2NO3S/c1-6(10(16)17)14-9(15)7-2-4-8(5-3-7)18-11(12)13/h2-6,11H,1H3,(H,14,15)(H,16,17)
InChIKeyMJFBJZFBAHEFKN-UHFFFAOYSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid
CID 119221139
4-(difluoromethylsulfanyl)-N-(5-methylhexan-2-yl)benzamide
CID 134055978
4-(difluoromethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 24617681
2-[(4-propan-2-ylbenzoyl)amino]propanoic acid
CID 16769025
(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
CID 54990748
4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide
CID 111429189
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249800
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-4-(difluoromethylsulfanyl)benzamide
CID 48731808
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(difluoromethylsulfanyl)benzamide
CID 119607400

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid (CID 119225433) is 2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid is CC(NC(=O)c1ccc(SC(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid?
The InChIKey is MJFBJZFBAHEFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c1-6(10(16)17)14-9(15)7-2-4-8(5-3-7)18-11(12)13/h2-6,11H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid?
2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid has a molecular weight of 275.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119225433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).