methyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate

C13H24N2O3S — CID 3782170

IUPACmethyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)NC1CCCCC1
InChIInChI=1S/C13H24N2O3S/c1-18-12(16)11(8-9-19-2)15-13(17)14-10-6-4-3-5-7-10/h10-11H,3-9H2,1-2H3,(H2,14,15,17)
InChIKeyRJWKPWCKWODACF-UHFFFAOYSA-N
MW288.41 g/mol
LogP1.91
Rot. Bonds6

About methyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate

methyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 3782170) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is methyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate
PubChem CID3782170
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Namemethyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)NC1CCCCC1
InChIInChI=1S/C13H24N2O3S/c1-18-12(16)11(8-9-19-2)15-13(17)14-10-6-4-3-5-7-10/h10-11H,3-9H2,1-2H3,(H2,14,15,17)
InChIKeyRJWKPWCKWODACF-UHFFFAOYSA-N
XLogP1.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate (CID 3782170) is methyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)NC1CCCCC1.
What is the InChIKey of methyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is RJWKPWCKWODACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-18-12(16)11(8-9-19-2)15-13(17)14-10-6-4-3-5-7-10/h10-11H,3-9H2,1-2H3,(H2,14,15,17).
What are the key properties of methyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate?
methyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 288.41 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 3782170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).