methyl 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetate

C12H21N3O4 — CID 61035160

IUPACmethyl 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetate
SMILESC=CCNC(=O)NC(=O)CN(CCC)CC(=O)OC
InChIInChI=1S/C12H21N3O4/c1-4-6-13-12(18)14-10(16)8-15(7-5-2)9-11(17)19-3/h4H,1,5-9H2,2-3H3,(H2,13,14,16,18)
InChIKeyGAZZMUXGPJGPMG-UHFFFAOYSA-N
MW271.32 g/mol
LogP-0.12
Rot. Bonds8

About methyl 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetate

methyl 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetate (PubChem CID 61035160) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetate
PubChem CID61035160
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Namemethyl 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetate
SMILESC=CCNC(=O)NC(=O)CN(CCC)CC(=O)OC
InChIInChI=1S/C12H21N3O4/c1-4-6-13-12(18)14-10(16)8-15(7-5-2)9-11(17)19-3/h4H,1,5-9H2,2-3H3,(H2,13,14,16,18)
InChIKeyGAZZMUXGPJGPMG-UHFFFAOYSA-N
XLogP-0.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 2,2-bis(prop-2-enoylamino)acetate
CID 19043999
2-[Carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid
CID 87260383
Propyl 2-(dimethylamino)-2-(prop-2-enoylamino)acetate;2-(trimethylazaniumyl)acetate
CID 87689310
N-(2-methoxyethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
CID 8490311
Methyl 2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 38021402
Methyl 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 43408664
2-[Methyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid
CID 43442699
2-[[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid
CID 43465760
2-[[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetic acid
CID 54898581
2-[Ethyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid
CID 54900335
2-[Cyclopropyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid
CID 54945540
Methyl 2-[methyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]amino]acetate
CID 55021288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetate?
The IUPAC name of methyl 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetate (CID 61035160) is methyl 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetate.
What is the SMILES notation for methyl 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetate?
The canonical SMILES for methyl 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetate is C=CCNC(=O)NC(=O)CN(CCC)CC(=O)OC.
What is the InChIKey of methyl 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetate?
The InChIKey is GAZZMUXGPJGPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-4-6-13-12(18)14-10(16)8-15(7-5-2)9-11(17)19-3/h4H,1,5-9H2,2-3H3,(H2,13,14,16,18).
What are the key properties of methyl 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetate?
methyl 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetate has a molecular weight of 271.32 g/mol, XLogP of -0.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-propylamino]acetate is sourced from PubChem (CID 61035160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).