3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid

C13H24N2O3S — CID 63957954

IUPAC3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCSCC(C)CNC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H24N2O3S/c1-9(8-19-2)7-14-13(18)15-11-5-3-4-10(6-11)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyLVJLKGGUYIOXPD-UHFFFAOYSA-N
MW288.41 g/mol
LogP1.93
Rot. Bonds6

About 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid

3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 63957954) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID63957954
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCSCC(C)CNC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H24N2O3S/c1-9(8-19-2)7-14-13(18)15-11-5-3-4-10(6-11)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyLVJLKGGUYIOXPD-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 63957954) is 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid is CSCC(C)CNC(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is LVJLKGGUYIOXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-9(8-19-2)7-14-13(18)15-11-5-3-4-10(6-11)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid?
3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 288.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63957954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).