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

C11H11F2NO3S — CID 54990748

IUPAC(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)c1ccccc1SC(F)F)C(=O)O
InChIInChI=1S/C11H11F2NO3S/c1-6(10(16)17)14-9(15)7-4-2-3-5-8(7)18-11(12)13/h2-6,11H,1H3,(H,14,15)(H,16,17)/t6-/m1/s1
InChIKeyQJUDFIFTVSYGJL-ZCFIWIBFSA-N
MW275.28 g/mol
LogP2.20
Rot. Bonds5

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

(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid (PubChem CID 54990748) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
PubChem CID54990748
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)c1ccccc1SC(F)F)C(=O)O
InChIInChI=1S/C11H11F2NO3S/c1-6(10(16)17)14-9(15)7-4-2-3-5-8(7)18-11(12)13/h2-6,11H,1H3,(H,14,15)(H,16,17)/t6-/m1/s1
InChIKeyQJUDFIFTVSYGJL-ZCFIWIBFSA-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-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid
CID 43238819
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid
CID 43387400
(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107823709
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid
CID 78910261
N-tert-butyl-2-(difluoromethylsulfanyl)benzamide
CID 60645913
(2S)-2-[(2-aminobenzoyl)amino]propanoic acid
CID 25068369
2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
CID 119225433
2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186060
(2S)-2-(naphthalene-1-carbonylamino)propanoic acid
CID 11637328
N-[(1R)-1-phenylethyl]-2-propan-2-ylsulfanylbenzamide
CID 9172998
(2R)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]amino]propanoic acid
CID 119244244
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]propanoic acid
CID 107949095

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid (CID 54990748) is (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid is C[C@@H](NC(=O)c1ccccc1SC(F)F)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid?
The InChIKey is QJUDFIFTVSYGJL-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c1-6(10(16)17)14-9(15)7-4-2-3-5-8(7)18-11(12)13/h2-6,11H,1H3,(H,14,15)(H,16,17)/t6-/m1/s1.
What are the key properties of (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid?
(2R)-2-[[2-(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 (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 54990748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).