methyl 2-(cyclohexylcarbamoylamino)-3-methylbutanoate

C13H24N2O3 — CID 2947013

IUPACmethyl 2-(cyclohexylcarbamoylamino)-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)NC1CCCCC1)C(C)C
InChIInChI=1S/C13H24N2O3/c1-9(2)11(12(16)18-3)15-13(17)14-10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H2,14,15,17)
InChIKeyRKWQHWNULYZMFP-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.82
Rot. Bonds4

About methyl 2-(cyclohexylcarbamoylamino)-3-methylbutanoate

methyl 2-(cyclohexylcarbamoylamino)-3-methylbutanoate (PubChem CID 2947013) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is methyl 2-(cyclohexylcarbamoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(cyclohexylcarbamoylamino)-3-methylbutanoate
PubChem CID2947013
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Namemethyl 2-(cyclohexylcarbamoylamino)-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)NC1CCCCC1)C(C)C
InChIInChI=1S/C13H24N2O3/c1-9(2)11(12(16)18-3)15-13(17)14-10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H2,14,15,17)
InChIKeyRKWQHWNULYZMFP-UHFFFAOYSA-N
XLogP1.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexylcarbamoylamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(cyclohexylcarbamoylamino)-3-methylbutanoate (CID 2947013) is methyl 2-(cyclohexylcarbamoylamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(cyclohexylcarbamoylamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(cyclohexylcarbamoylamino)-3-methylbutanoate is COC(=O)C(NC(=O)NC1CCCCC1)C(C)C.
What is the InChIKey of methyl 2-(cyclohexylcarbamoylamino)-3-methylbutanoate?
The InChIKey is RKWQHWNULYZMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(2)11(12(16)18-3)15-13(17)14-10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H2,14,15,17).
What are the key properties of methyl 2-(cyclohexylcarbamoylamino)-3-methylbutanoate?
methyl 2-(cyclohexylcarbamoylamino)-3-methylbutanoate has a molecular weight of 256.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexylcarbamoylamino)-3-methylbutanoate is sourced from PubChem (CID 2947013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).