methyl 3-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]propanoate

C13H21N3O5 — CID 61009768

IUPACmethyl 3-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)CN1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C13H21N3O5/c1-5-15(7-6-10(18)21-4)9(17)8-16-11(19)13(2,3)14-12(16)20/h5-8H2,1-4H3,(H,14,20)
InChIKeyXJGPGNPUBRAMGW-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.27
Rot. Bonds6

About methyl 3-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]propanoate

methyl 3-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]propanoate (PubChem CID 61009768) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 3-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]propanoate
PubChem CID61009768
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Namemethyl 3-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)CN1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C13H21N3O5/c1-5-15(7-6-10(18)21-4)9(17)8-16-11(19)13(2,3)14-12(16)20/h5-8H2,1-4H3,(H,14,20)
InChIKeyXJGPGNPUBRAMGW-UHFFFAOYSA-N
XLogP-0.27
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 3164174
methyl 3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-ethylamino]propanoate
CID 61010746
methyl 3-[methyl-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoate
CID 55883584
methyl 3-[ethyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoate
CID 54899461
N,N-diethyl-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2575034
N-(3-amino-3-sulfanylidenepropyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methylacetamide
CID 43290764
N,N-diethyl-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7180872
methyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate
CID 54899031
[4-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]oxymethyl]phenyl]methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 42967491
methyl 3-[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate
CID 54898636
methyl 3-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-(2-methoxyethyl)amino]propanoate
CID 78959082
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-(2-ethyl-2-hydroxybutyl)acetamide
CID 65112230

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]propanoate?
The IUPAC name of methyl 3-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]propanoate (CID 61009768) is methyl 3-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]propanoate?
The canonical SMILES for methyl 3-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]propanoate is CCN(CCC(=O)OC)C(=O)CN1C(=O)NC(C)(C)C1=O.
What is the InChIKey of methyl 3-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]propanoate?
The InChIKey is XJGPGNPUBRAMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-5-15(7-6-10(18)21-4)9(17)8-16-11(19)13(2,3)14-12(16)20/h5-8H2,1-4H3,(H,14,20).
What are the key properties of methyl 3-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]propanoate?
methyl 3-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]propanoate has a molecular weight of 299.33 g/mol, XLogP of -0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]propanoate is sourced from PubChem (CID 61009768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).