methyl 2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-propylamino]acetate

C13H25N3O4 — CID 62013300

IUPACmethyl 2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-propylamino]acetate
SMILESCCCN(CC(=O)NC(=O)NC(C)(C)C)CC(=O)OC
InChIInChI=1S/C13H25N3O4/c1-6-7-16(9-11(18)20-5)8-10(17)14-12(19)15-13(2,3)4/h6-9H2,1-5H3,(H2,14,15,17,19)
InChIKeyCQDYOGRROXJAMV-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.50
Rot. Bonds6

About methyl 2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-propylamino]acetate

methyl 2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-propylamino]acetate (PubChem CID 62013300) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-propylamino]acetate
PubChem CID62013300
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Namemethyl 2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-propylamino]acetate
SMILESCCCN(CC(=O)NC(=O)NC(C)(C)C)CC(=O)OC
InChIInChI=1S/C13H25N3O4/c1-6-7-16(9-11(18)20-5)8-10(17)14-12(19)15-13(2,3)4/h6-9H2,1-5H3,(H2,14,15,17,19)
InChIKeyCQDYOGRROXJAMV-UHFFFAOYSA-N
XLogP0.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-propylamino]acetate?
The IUPAC name of methyl 2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-propylamino]acetate (CID 62013300) is methyl 2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-propylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-propylamino]acetate?
The canonical SMILES for methyl 2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-propylamino]acetate is CCCN(CC(=O)NC(=O)NC(C)(C)C)CC(=O)OC.
What is the InChIKey of methyl 2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-propylamino]acetate?
The InChIKey is CQDYOGRROXJAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-6-7-16(9-11(18)20-5)8-10(17)14-12(19)15-13(2,3)4/h6-9H2,1-5H3,(H2,14,15,17,19).
What are the key properties of methyl 2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-propylamino]acetate?
methyl 2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-propylamino]acetate has a molecular weight of 287.36 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-propylamino]acetate is sourced from PubChem (CID 62013300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).