(2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid

C12H16FNO4S — CID 122050702

IUPAC(2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](Nc1ccc(S(C)(=O)=O)cc1F)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-7(2)11(12(15)16)14-10-5-4-8(6-9(10)13)19(3,17)18/h4-7,11,14H,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyNIMKYYGCJPXBHU-LLVKDONJSA-N
MW289.33 g/mol
LogP1.75
Rot. Bonds5

About (2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid

(2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid (PubChem CID 122050702) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is (2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid
PubChem CID122050702
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name(2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](Nc1ccc(S(C)(=O)=O)cc1F)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-7(2)11(12(15)16)14-10-5-4-8(6-9(10)13)19(3,17)18/h4-7,11,14H,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyNIMKYYGCJPXBHU-LLVKDONJSA-N
XLogP1.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline
CID 43717671
N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide
CID 133388157
(2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid
CID 122049106
(2S)-2-(2,5-dichloroanilino)-3-methylbutanoic acid
CID 54336195
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid
CID 103267519
(2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 54398111
3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43455216
(2R)-2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755904
5-(2-fluoro-4-sulfamoylanilino)hexanoic acid
CID 82847003
(2R)-2-[[4-(difluoromethoxy)-3-fluorophenyl]sulfonylamino]-3-methylbutanoic acid
CID 120606796
N-(4-bromo-2-fluorophenyl)-2-fluoro-4-methylsulfonylbenzamide
CID 71257495

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid (CID 122050702) is (2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid is CC(C)[C@@H](Nc1ccc(S(C)(=O)=O)cc1F)C(=O)O.
What is the InChIKey of (2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid?
The InChIKey is NIMKYYGCJPXBHU-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-7(2)11(12(15)16)14-10-5-4-8(6-9(10)13)19(3,17)18/h4-7,11,14H,1-3H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid?
(2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 122050702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).