3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid

C13H15F2NO3S — CID 119249800

IUPAC3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1ccc(SC(F)F)cc1)C(=O)O
InChIInChI=1S/C13H15F2NO3S/c1-13(2,11(18)19)7-16-10(17)8-3-5-9(6-4-8)20-12(14)15/h3-6,12H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAIEBNELKJZWPHW-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.84
Rot. Bonds6

About 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid

3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119249800) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119249800
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Name3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1ccc(SC(F)F)cc1)C(=O)O
InChIInChI=1S/C13H15F2NO3S/c1-13(2,11(18)19)7-16-10(17)8-3-5-9(6-4-8)20-12(14)15/h3-6,12H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAIEBNELKJZWPHW-UHFFFAOYSA-N
XLogP2.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368177
4-(difluoromethylsulfanyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)benzamide
CID 111452036
4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide
CID 111429189
4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide
CID 119507253
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
CID 81370083
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid
CID 119221139
4-(difluoromethylsulfanyl)-N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]benzamide
CID 60569241
2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
CID 81367554
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(difluoromethylsulfanyl)benzamide
CID 119607400
2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
CID 119225433
tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate
CID 86956683
2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid
CID 81369137

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid (CID 119249800) is 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1ccc(SC(F)F)cc1)C(=O)O.
What is the InChIKey of 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is AIEBNELKJZWPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3S/c1-13(2,11(18)19)7-16-10(17)8-3-5-9(6-4-8)20-12(14)15/h3-6,12H,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid?
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 303.33 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).