(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid

C13H19NO4S — CID 94161069

IUPAC(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid
SMILESCCS(=O)(=O)c1ccc(N[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H19NO4S/c1-4-19(17,18)11-7-5-10(6-8-11)14-12(9(2)3)13(15)16/h5-9,12,14H,4H2,1-3H3,(H,15,16)/t12-/m1/s1
InChIKeyMQHBNHLJPIZKAE-GFCCVEGCSA-N
MW285.37 g/mol
LogP2.00
Rot. Bonds6

About (2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid

(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid (PubChem CID 94161069) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid
PubChem CID94161069
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid
SMILESCCS(=O)(=O)c1ccc(N[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H19NO4S/c1-4-19(17,18)11-7-5-10(6-8-11)14-12(9(2)3)13(15)16/h5-9,12,14H,4H2,1-3H3,(H,15,16)/t12-/m1/s1
InChIKeyMQHBNHLJPIZKAE-GFCCVEGCSA-N
XLogP2.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol
CID 79246558
2-(4-ethylsulfonylanilino)propan-1-ol
CID 43500287
(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
CID 70534488
(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
CID 122050364
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
methyl 3-(4-ethylsulfonylanilino)butanoate
CID 114283860
N-(3-ethylpentan-2-yl)-4-ethylsulfonylaniline
CID 63838875
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64630538
4-[1-(4-ethylsulfonylanilino)ethyl]phenol
CID 43689686
4-ethylsulfonyl-N-(1-methoxypropan-2-yl)aniline
CID 43453355
N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline
CID 64596945

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid (CID 94161069) is (2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid is CCS(=O)(=O)c1ccc(N[C@@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid?
The InChIKey is MQHBNHLJPIZKAE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-19(17,18)11-7-5-10(6-8-11)14-12(9(2)3)13(15)16/h5-9,12,14H,4H2,1-3H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid?
(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 94161069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).