2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid

C12H15F2NO3S — CID 106162159

IUPAC2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
SMILESCSC(CO)C(C)Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H15F2NO3S/c1-6(9(5-16)19-2)15-8-4-3-7(12(17)18)10(13)11(8)14/h3-4,6,9,15-16H,5H2,1-2H3,(H,17,18)
InChIKeyNNQRQJYPGHJAFC-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.19
Rot. Bonds6

About 2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid

2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid (PubChem CID 106162159) has the molecular formula C12H15F2NO3S and a molecular weight of 291.32 g/mol. Its IUPAC name is 2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
PubChem CID106162159
Molecular FormulaC12H15F2NO3S
Molecular Weight291.32 g/mol
Exact Mass291.07
IUPAC Name2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
SMILESCSC(CO)C(C)Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H15F2NO3S/c1-6(9(5-16)19-2)15-8-4-3-7(12(17)18)10(13)11(8)14/h3-4,6,9,15-16H,5H2,1-2H3,(H,17,18)
InChIKeyNNQRQJYPGHJAFC-UHFFFAOYSA-N
XLogP2.19
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid
CID 106161995
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106161932
6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid
CID 106161963
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid
CID 114152085
4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid
CID 113499160
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 106162770
2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid
CID 113282671
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid
CID 79837706
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid
CID 79838478
2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144082
4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid
CID 79837521

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid (CID 106162159) is 2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid is CSC(CO)C(C)Nc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid?
The InChIKey is NNQRQJYPGHJAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3S/c1-6(9(5-16)19-2)15-8-4-3-7(12(17)18)10(13)11(8)14/h3-4,6,9,15-16H,5H2,1-2H3,(H,17,18).
What are the key properties of 2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid?
2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid has a molecular weight of 291.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid is sourced from PubChem (CID 106162159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).