(2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid

C13H19NO4S — CID 124746692

IUPAC(2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid
SMILESCCc1ccc(N([C@H](CC)C(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO4S/c1-4-10-6-8-11(9-7-10)14(19(3,17)18)12(5-2)13(15)16/h6-9,12H,4-5H2,1-3H3,(H,15,16)/t12-/m1/s1
InChIKeyNIUBSOZZUZZCJO-GFCCVEGCSA-N
MW285.37 g/mol
LogP1.88
Rot. Bonds6

About (2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid

(2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid (PubChem CID 124746692) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid
PubChem CID124746692
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name(2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid
SMILESCCc1ccc(N([C@H](CC)C(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO4S/c1-4-10-6-8-11(9-7-10)14(19(3,17)18)12(5-2)13(15)16/h6-9,12H,4-5H2,1-3H3,(H,15,16)/t12-/m1/s1
InChIKeyNIUBSOZZUZZCJO-GFCCVEGCSA-N
XLogP1.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid
CID 100555715
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid
CID 124861253
(2S)-2-(N,4-diethylanilino)butanoic acid
CID 100518092
(2R)-2-(N,4-diethylanilino)butanoic acid
CID 125044983
2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid
CID 68897693
(2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid
CID 67452560
(2R)-2-(N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 93267392
2-(4-ethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)propanamide
CID 132656255
2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
CID 132666260
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide
CID 133228988
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133229508
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]propanamide
CID 132661818

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid?
The IUPAC name of (2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid (CID 124746692) is (2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid.
What is the SMILES notation for (2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid?
The canonical SMILES for (2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid is CCc1ccc(N([C@H](CC)C(=O)O)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid?
The InChIKey is NIUBSOZZUZZCJO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-10-6-8-11(9-7-10)14(19(3,17)18)12(5-2)13(15)16/h6-9,12H,4-5H2,1-3H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid?
(2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid is sourced from PubChem (CID 124746692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).