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

C13H19NO2S — CID 79629025

IUPACmethyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate
SMILESCOC(=O)C(C)(C)CNc1ccc(SC)cc1
InChIInChI=1S/C13H19NO2S/c1-13(2,12(15)16-3)9-14-10-5-7-11(17-4)8-6-10/h5-8,14H,9H2,1-4H3
InChIKeyKIUVOLPFRFZTDT-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.02
Rot. Bonds5

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

methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate (PubChem CID 79629025) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate
PubChem CID79629025
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate
SMILESCOC(=O)C(C)(C)CNc1ccc(SC)cc1
InChIInChI=1S/C13H19NO2S/c1-13(2,12(15)16-3)9-14-10-5-7-11(17-4)8-6-10/h5-8,14H,9H2,1-4H3
InChIKeyKIUVOLPFRFZTDT-UHFFFAOYSA-N
XLogP3.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate
CID 79629315
methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate
CID 115233602
2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid
CID 104643663
methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate
CID 79629519
methyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate
CID 115233640
methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate
CID 79624702
methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate
CID 79630296
methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 21327905
methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate
CID 115247440
methyl 3-[(2-methoxy-4-pyridinyl)amino]-2,2-dimethylpropanoate
CID 114283843
methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate
CID 115123225
methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate
CID 107583294

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate (CID 79629025) is methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate is COC(=O)C(C)(C)CNc1ccc(SC)cc1.
What is the InChIKey of methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate?
The InChIKey is KIUVOLPFRFZTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2,12(15)16-3)9-14-10-5-7-11(17-4)8-6-10/h5-8,14H,9H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate?
methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate has a molecular weight of 253.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate is sourced from PubChem (CID 79629025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).