1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid

C14H25NO3S — CID 120539611

IUPAC1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)CSC(C)(C)C)C1(C(=O)O)CCCCC1
InChIInChI=1S/C14H25NO3S/c1-13(2,3)19-10-11(16)15(4)14(12(17)18)8-6-5-7-9-14/h5-10H2,1-4H3,(H,17,18)
InChIKeyALLCTSZRXCVULM-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.76
Rot. Bonds4

About 1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid

1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120539611) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120539611
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)CSC(C)(C)C)C1(C(=O)O)CCCCC1
InChIInChI=1S/C14H25NO3S/c1-13(2,3)19-10-11(16)15(4)14(12(17)18)8-6-5-7-9-14/h5-10H2,1-4H3,(H,17,18)
InChIKeyALLCTSZRXCVULM-UHFFFAOYSA-N
XLogP2.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120539931
1-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540216
1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120539343
1-[hexanoyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 120539722
2-tert-butylsulfanyl-N-[(1-hydroxycyclopentyl)methyl]-N-methylacetamide
CID 115760027
1-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
CID 130573712
1-[2,2-dimethylpropyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 115000390
1-[[2-(diethylsulfamoyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539963
1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540141
1-[ethyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 82236408
1-[[2-(cyclohexylcarbamoylamino)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539809
1-[methyl-(2-phenylmethoxyacetyl)amino]cyclohexane-1-carboxylic acid
CID 120540070

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid (CID 120539611) is 1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid is CN(C(=O)CSC(C)(C)C)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ALLCTSZRXCVULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-13(2,3)19-10-11(16)15(4)14(12(17)18)8-6-5-7-9-14/h5-10H2,1-4H3,(H,17,18).
What are the key properties of 1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid?
1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 287.42 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).