methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate

C13H19NO4S — CID 79629519

IUPACmethyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate
SMILESCOC(=O)C(C)(C)CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO4S/c1-13(2,12(15)18-3)9-14-10-5-7-11(8-6-10)19(4,16)17/h5-8,14H,9H2,1-4H3
InChIKeyKTLAFWYNEUOWGF-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.70
Rot. Bonds5

About methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate

methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate (PubChem CID 79629519) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate
PubChem CID79629519
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate
SMILESCOC(=O)C(C)(C)CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO4S/c1-13(2,12(15)18-3)9-14-10-5-7-11(8-6-10)19(4,16)17/h5-8,14H,9H2,1-4H3
InChIKeyKTLAFWYNEUOWGF-UHFFFAOYSA-N
XLogP1.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate
CID 79629315
methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate
CID 79629025
methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 79629940
2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine
CID 113283230
methyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate
CID 122143204
2,4-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
CID 66178421
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471
(2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
CID 97350854
methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate
CID 79630296
1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea
CID 110774671
N-(3,3-dimethylbutyl)-4-methylsulfonylaniline
CID 60911880
methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate
CID 115233592

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate (CID 79629519) is methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate is COC(=O)C(C)(C)CNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate?
The InChIKey is KTLAFWYNEUOWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-13(2,12(15)18-3)9-14-10-5-7-11(8-6-10)19(4,16)17/h5-8,14H,9H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate?
methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate has a molecular weight of 285.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate is sourced from PubChem (CID 79629519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).