2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid

C12H13F2NO4S — CID 43238819

IUPAC2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)c1ccccc1SC(F)F)C(=O)O
InChIInChI=1S/C12H13F2NO4S/c1-6(16)9(11(18)19)15-10(17)7-4-2-3-5-8(7)20-12(13)14/h2-6,9,12,16H,1H3,(H,15,17)(H,18,19)
InChIKeyFYAAFPXTQUMOQU-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.57
Rot. Bonds6

About 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid

2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid (PubChem CID 43238819) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid
PubChem CID43238819
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)c1ccccc1SC(F)F)C(=O)O
InChIInChI=1S/C12H13F2NO4S/c1-6(16)9(11(18)19)15-10(17)7-4-2-3-5-8(7)20-12(13)14/h2-6,9,12,16H,1H3,(H,15,17)(H,18,19)
InChIKeyFYAAFPXTQUMOQU-UHFFFAOYSA-N
XLogP1.57
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
CID 54990748
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid
CID 43387400
2-[(2-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 61213819
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid
CID 78910261
3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 16776421
(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107823709
2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186060
2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 81453778
N-tert-butyl-2-(difluoromethylsulfanyl)benzamide
CID 60645913
(2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid
CID 104964612
(2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965009
3-hydroxy-2-[(2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid
CID 24704137

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid (CID 43238819) is 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)c1ccccc1SC(F)F)C(=O)O.
What is the InChIKey of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is FYAAFPXTQUMOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c1-6(16)9(11(18)19)15-10(17)7-4-2-3-5-8(7)20-12(13)14/h2-6,9,12,16H,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid?
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 305.30 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 43238819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).