2-[1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid

C15H27NO3S — CID 65238137

IUPAC2-[1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid
SMILESCN(C(=O)CSC(C)(C)C)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C15H27NO3S/c1-14(2,3)20-11-12(17)16(4)15(10-13(18)19)8-6-5-7-9-15/h5-11H2,1-4H3,(H,18,19)
InChIKeyNUTJHWVBZAGXKG-UHFFFAOYSA-N
MW301.45 g/mol
LogP3.15
Rot. Bonds5

About 2-[1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid

2-[1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid (PubChem CID 65238137) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is 2-[1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid
PubChem CID65238137
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name2-[1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid
SMILESCN(C(=O)CSC(C)(C)C)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C15H27NO3S/c1-14(2,3)20-11-12(17)16(4)15(10-13(18)19)8-6-5-7-9-15/h5-11H2,1-4H3,(H,18,19)
InChIKeyNUTJHWVBZAGXKG-UHFFFAOYSA-N
XLogP3.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid (CID 65238137) is 2-[1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid is CN(C(=O)CSC(C)(C)C)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid?
The InChIKey is NUTJHWVBZAGXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-14(2,3)20-11-12(17)16(4)15(10-13(18)19)8-6-5-7-9-15/h5-11H2,1-4H3,(H,18,19).
What are the key properties of 2-[1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid?
2-[1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid has a molecular weight of 301.45 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 65238137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).