methyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate

C10H18N2O3 — CID 77101193

IUPACmethyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCN(C)CC(N)=O)C(=O)OC
InChIInChI=1S/C10H18N2O3/c1-4-8(10(14)15-3)5-6-12(2)7-9(11)13/h5H,4,6-7H2,1-3H3,(H2,11,13)
InChIKeyQEKDBJPQOHHWLO-UHFFFAOYSA-N
MW214.26 g/mol
LogP-0.09
Rot. Bonds6

About methyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate

methyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate (PubChem CID 77101193) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate
PubChem CID77101193
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Namemethyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCN(C)CC(N)=O)C(=O)OC
InChIInChI=1S/C10H18N2O3/c1-4-8(10(14)15-3)5-6-12(2)7-9(11)13/h5H,4,6-7H2,1-3H3,(H2,11,13)
InChIKeyQEKDBJPQOHHWLO-UHFFFAOYSA-N
XLogP-0.09
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate (CID 77101193) is methyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate is CCC(=CCN(C)CC(N)=O)C(=O)OC.
What is the InChIKey of methyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate?
The InChIKey is QEKDBJPQOHHWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-4-8(10(14)15-3)5-6-12(2)7-9(11)13/h5H,4,6-7H2,1-3H3,(H2,11,13).
What are the key properties of methyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate?
methyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate has a molecular weight of 214.26 g/mol, XLogP of -0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate is sourced from PubChem (CID 77101193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).