3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid

C16H29NO2S — CID 79654570

IUPAC3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCC(SC2CCCC(C)C2)C1
InChIInChI=1S/C16H29NO2S/c1-3-9-17-16(15(18)19)8-7-14(11-16)20-13-6-4-5-12(2)10-13/h12-14,17H,3-11H2,1-2H3,(H,18,19)
InChIKeyOHRCHGGNDJHYCI-UHFFFAOYSA-N
MW299.48 g/mol
LogP3.67
Rot. Bonds6

About 3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid

3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid (PubChem CID 79654570) has the molecular formula C16H29NO2S and a molecular weight of 299.48 g/mol. Its IUPAC name is 3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid
PubChem CID79654570
Molecular FormulaC16H29NO2S
Molecular Weight299.48 g/mol
Exact Mass299.19
IUPAC Name3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCC(SC2CCCC(C)C2)C1
InChIInChI=1S/C16H29NO2S/c1-3-9-17-16(15(18)19)8-7-14(11-16)20-13-6-4-5-12(2)10-13/h12-14,17H,3-11H2,1-2H3,(H,18,19)
InChIKeyOHRCHGGNDJHYCI-UHFFFAOYSA-N
XLogP3.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79633898
1-(ethylamino)-3-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxamide
CID 79653484
3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79634839
3-cyclopentylsulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79653885
methyl 1-(methylamino)-3-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylate
CID 79654195
3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 107755360
3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634817
3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 64752076
3-cyclopentylsulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79654044
3-[cyclopentyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79655611
ethyl 1-amino-3-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylate
CID 79653723
[1-(methylamino)-3-(3-methylcyclohexyl)sulfanylcyclopentyl]methanol
CID 79645546

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid (CID 79654570) is 3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid is CCCNC1(C(=O)O)CCC(SC2CCCC(C)C2)C1.
What is the InChIKey of 3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid?
The InChIKey is OHRCHGGNDJHYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2S/c1-3-9-17-16(15(18)19)8-7-14(11-16)20-13-6-4-5-12(2)10-13/h12-14,17H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid?
3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid has a molecular weight of 299.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79654570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).