methyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate

C12H22N2O3 — CID 86908759

IUPACmethyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate
SMILESC=C(C)CN(CC)CC(=O)NCCC(=O)OC
InChIInChI=1S/C12H22N2O3/c1-5-14(8-10(2)3)9-11(15)13-7-6-12(16)17-4/h2,5-9H2,1,3-4H3,(H,13,15)
InChIKeyPDJKVBNBQCBYIJ-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.56
Rot. Bonds8

About methyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate

methyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate (PubChem CID 86908759) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate
PubChem CID86908759
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate
SMILESC=C(C)CN(CC)CC(=O)NCCC(=O)OC
InChIInChI=1S/C12H22N2O3/c1-5-14(8-10(2)3)9-11(15)13-7-6-12(16)17-4/h2,5-9H2,1,3-4H3,(H,13,15)
InChIKeyPDJKVBNBQCBYIJ-UHFFFAOYSA-N
XLogP0.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate (CID 86908759) is methyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate is C=C(C)CN(CC)CC(=O)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate?
The InChIKey is PDJKVBNBQCBYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-14(8-10(2)3)9-11(15)13-7-6-12(16)17-4/h2,5-9H2,1,3-4H3,(H,13,15).
What are the key properties of methyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate?
methyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate has a molecular weight of 242.32 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 86908759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).