3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid

C13H24N2O3S — CID 113477952

IUPAC3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCSCCC(C)NC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H24N2O3S/c1-9(6-7-19-2)14-13(18)15-11-5-3-4-10(8-11)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyYOWNNWFVPRGLLT-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.07
Rot. Bonds6

About 3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid

3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 113477952) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID113477952
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCSCCC(C)NC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H24N2O3S/c1-9(6-7-19-2)14-13(18)15-11-5-3-4-10(8-11)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyYOWNNWFVPRGLLT-UHFFFAOYSA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea
CID 96518851
3-[4-(dimethylamino)butan-2-ylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 66032824
3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 106346718
1-cyclopentyl-3-(1-methylsulfanylpropan-2-yl)urea
CID 115640204
cis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 114173670
cis-(1R,3S)-3-[(4-amino-4-oxobutan-2-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 114173067
3-(cycloheptylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043004
cis-(1R,3S)-3-[1-(diethylamino)propan-2-ylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319618
5-(cyclobutylcarbamoylamino)hexanoic acid
CID 82848345
3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid
CID 114125026
1-(2-methoxycyclohexyl)-3-(4-methylsulfanylbutan-2-yl)urea
CID 71989996
cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 95363190

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 113477952) is 3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid is CSCCC(C)NC(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is YOWNNWFVPRGLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-9(6-7-19-2)14-13(18)15-11-5-3-4-10(8-11)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 288.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113477952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).