1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid

C14H25NO3S — CID 113477007

IUPAC1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCSCCC(C)NC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H25NO3S/c1-11(6-9-19-2)15-12(16)10-14(13(17)18)7-4-3-5-8-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLUIBWFKBAONIOH-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.67
Rot. Bonds7

About 1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 113477007) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID113477007
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCSCCC(C)NC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H25NO3S/c1-11(6-9-19-2)15-12(16)10-14(13(17)18)7-4-3-5-8-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLUIBWFKBAONIOH-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[2-oxo-2-(propan-2-ylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529300
1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43578366
1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 106344050
1-[2-oxo-2-(pentan-3-ylamino)ethyl]cyclopentane-1-carboxylic acid
CID 43396421
1-[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 79254012
1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 106019129
1-[2-(hexan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 62119087
1-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 61499207
1-[2-(2-hydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 54868105
1-[2-(dicyclopropylmethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 60941202
1-[2-(octan-4-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 106019145
1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide
CID 104864374

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 113477007) is 1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid is CSCCC(C)NC(=O)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is LUIBWFKBAONIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-11(6-9-19-2)15-12(16)10-14(13(17)18)7-4-3-5-8-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 287.42 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113477007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).