(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid

C13H19NO4S — CID 124861253

IUPAC(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid
SMILESCC[C@H](C(=O)O)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C13H19NO4S/c1-5-12(13(15)16)14(19(4,17)18)11-7-9(2)6-10(3)8-11/h6-8,12H,5H2,1-4H3,(H,15,16)/t12-/m1/s1
InChIKeyHAKYWKYWOUDRDZ-GFCCVEGCSA-N
MW285.37 g/mol
LogP1.93
Rot. Bonds5

About (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid

(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid (PubChem CID 124861253) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid
PubChem CID124861253
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid
SMILESCC[C@H](C(=O)O)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C13H19NO4S/c1-5-12(13(15)16)14(19(4,17)18)11-7-9(2)6-10(3)8-11/h6-8,12H,5H2,1-4H3,(H,15,16)/t12-/m1/s1
InChIKeyHAKYWKYWOUDRDZ-GFCCVEGCSA-N
XLogP1.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide
CID 100571012
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
CID 132658818
(2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid
CID 124746692
2-(N-ethyl-3,5-dimethylanilino)butanoic acid
CID 133150265
(2R)-2-(N-ethyl-3,5-dimethylanilino)butanoic acid
CID 100517927
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132658860
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 132668306
N-(3-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660103
methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132665628
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132662287
N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132673254
N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132661104

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid?
The IUPAC name of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid (CID 124861253) is (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid.
What is the SMILES notation for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid?
The canonical SMILES for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid is CC[C@H](C(=O)O)N(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid?
The InChIKey is HAKYWKYWOUDRDZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-5-12(13(15)16)14(19(4,17)18)11-7-9(2)6-10(3)8-11/h6-8,12H,5H2,1-4H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid?
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid is sourced from PubChem (CID 124861253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).