4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid

C14H25NO3S — CID 43172614

IUPAC4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)CSC(C)C)(C(=O)O)CC1
InChIInChI=1S/C14H25NO3S/c1-4-11-5-7-14(8-6-11,13(17)18)15-12(16)9-19-10(2)3/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCCHGFSRQESKOGO-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.67
Rot. Bonds6

About 4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid

4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 43172614) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
PubChem CID43172614
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)CSC(C)C)(C(=O)O)CC1
InChIInChI=1S/C14H25NO3S/c1-4-11-5-7-14(8-6-11,13(17)18)15-12(16)9-19-10(2)3/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCCHGFSRQESKOGO-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

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Related Compounds

4-ethyl-1-(hexanoylamino)cyclohexane-1-carboxylic acid
CID 43341491
4-ethyl-1-[3-(ethylamino)butanoylamino]cyclohexane-1-carboxylic acid
CID 62838707
1-(carbamoylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 43163266
1-[[butan-2-yl(methyl)carbamoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61196629
4-ethyl-1-(2-methylpropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 60710261
4-ethyl-1-(2-methylpropoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 43163264
4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61197269
1-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 103870909
4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 120530140
1-(2-aminohexanoylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 61160800
4-ethyl-1-[(4-methylpiperidine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63122559
4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 120688305

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid (CID 43172614) is 4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)CSC(C)C)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is CCHGFSRQESKOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-4-11-5-7-14(8-6-11,13(17)18)15-12(16)9-19-10(2)3/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 287.42 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43172614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).