tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate

C17H27NO2S — CID 170621647

IUPACtert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate
SMILESCSCC(Cc1ccc(C)cc1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO2S/c1-12-7-8-14(13(2)9-12)10-15(11-21-6)18-16(19)20-17(3,4)5/h7-9,15H,10-11H2,1-6H3,(H,18,19)
InChIKeyXIBUVCVXFSOVKB-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.10
Rot. Bonds5

About tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate

tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate (PubChem CID 170621647) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate
PubChem CID170621647
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Nametert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate
SMILESCSCC(Cc1ccc(C)cc1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO2S/c1-12-7-8-14(13(2)9-12)10-15(11-21-6)18-16(19)20-17(3,4)5/h7-9,15H,10-11H2,1-6H3,(H,18,19)
InChIKeyXIBUVCVXFSOVKB-UHFFFAOYSA-N
XLogP4.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate
CID 165466152
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
(2R)-3-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 56971780
tert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate
CID 171832388
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid
CID 137332837
tert-butyl (2S)-3-(4-amino-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056776
tert-butyl N-[2-[(2,4-dimethylphenyl)methylamino]propyl]carbamate
CID 107248074
methyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68762614
(2S)-3-(2-fluoro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71445700
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717
tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 123308039
4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid
CID 126510966

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate (CID 170621647) is tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate is CSCC(Cc1ccc(C)cc1C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate?
The InChIKey is XIBUVCVXFSOVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-12-7-8-14(13(2)9-12)10-15(11-21-6)18-16(19)20-17(3,4)5/h7-9,15H,10-11H2,1-6H3,(H,18,19).
What are the key properties of tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate has a molecular weight of 309.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 170621647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).