methyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate

C19H34N2O3 — CID 3944679

IUPACmethyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)N(C1CCCCC1)C1CCCCC1)C(C)C
InChIInChI=1S/C19H34N2O3/c1-14(2)17(18(22)24-3)20-19(23)21(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h14-17H,4-13H2,1-3H3,(H,20,23)
InChIKeySTEHQEOMYUNOAE-UHFFFAOYSA-N
MW338.49 g/mol
LogP3.86
Rot. Bonds5

About methyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate

methyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate (PubChem CID 3944679) has the molecular formula C19H34N2O3 and a molecular weight of 338.49 g/mol. Its IUPAC name is methyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate
PubChem CID3944679
Molecular FormulaC19H34N2O3
Molecular Weight338.49 g/mol
Exact Mass338.26
IUPAC Namemethyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)N(C1CCCCC1)C1CCCCC1)C(C)C
InChIInChI=1S/C19H34N2O3/c1-14(2)17(18(22)24-3)20-19(23)21(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h14-17H,4-13H2,1-3H3,(H,20,23)
InChIKeySTEHQEOMYUNOAE-UHFFFAOYSA-N
XLogP3.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate
CID 124511602
1-cyclohexyl-1-piperidin-4-yl-3-propan-2-ylurea
CID 67344292
methyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate
CID 944987
methyl 2-(cyclopropylcarbamoylamino)-3-methylbutanoate
CID 5218445
1,1-dicyclohexyl-3-cyclopropylurea
CID 116653816
methyl 3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 4662809
methyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate
CID 66470994
methyl 3-methyl-2-(oxolane-2-carbonylamino)butanoate
CID 19010953
methyl 2-(dicyclohexylcarbamoylamino)-2-(1,3-thiazol-5-ylsulfanyl)acetate
CID 67487006
methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate
CID 104622523
methyl 3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]butanoate
CID 43422631
methyl 3-[cyclobutyl(methyl)amino]-2-methylpropanoate
CID 115772286

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate (CID 3944679) is methyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate is COC(=O)C(NC(=O)N(C1CCCCC1)C1CCCCC1)C(C)C.
What is the InChIKey of methyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate?
The InChIKey is STEHQEOMYUNOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O3/c1-14(2)17(18(22)24-3)20-19(23)21(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h14-17H,4-13H2,1-3H3,(H,20,23).
What are the key properties of methyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate?
methyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate has a molecular weight of 338.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate is sourced from PubChem (CID 3944679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).