methyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate

C8H14N2O3 — CID 176684184

IUPACmethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C=C(N)C(C)=O
InChIInChI=1S/C8H14N2O3/c1-6(11)7(9)4-10(2)5-8(12)13-3/h4H,5,9H2,1-3H3
InChIKeyALCCPNLEICZADI-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.52
Rot. Bonds4

About methyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate

methyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate (PubChem CID 176684184) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate
PubChem CID176684184
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Namemethyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C=C(N)C(C)=O
InChIInChI=1S/C8H14N2O3/c1-6(11)7(9)4-10(2)5-8(12)13-3/h4H,5,9H2,1-3H3
InChIKeyALCCPNLEICZADI-UHFFFAOYSA-N
XLogP-0.52
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate
CID 87999217
methyl 2-[bis(2-amino-2-oxoethyl)amino]acetate
CID 62921537
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CID 170026441
methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 123211502
methyl 2-[amino(3-methylbut-2-enoyl)amino]acetate
CID 118687110
methyl 2-[hydroxymethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 90025602
methyl 3-[(2-methoxy-2-oxoethyl)-methylamino]propanoate
CID 60658617
methyl 2-[methoxycarbonyl(methyl)amino]acetate;hydrochloride
CID 174628229
methyl 2-[(2-methoxy-2-oxoethoxy)-methylamino]acetate
CID 87277732
methyl 2-[[(1R,2R)-2-[bis(2-methoxy-2-oxoethyl)amino]cyclopropyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 90672418
methyl (Z)-2-amino-3-[amino(methyl)amino]prop-2-enoate
CID 167474146
methyl 2-[methyl(propanoyl)amino]acetate
CID 43407357

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate?
The IUPAC name of methyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate (CID 176684184) is methyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate is COC(=O)CN(C)C=C(N)C(C)=O.
What is the InChIKey of methyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate?
The InChIKey is ALCCPNLEICZADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-6(11)7(9)4-10(2)5-8(12)13-3/h4H,5,9H2,1-3H3.
What are the key properties of methyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate?
methyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate has a molecular weight of 186.21 g/mol, XLogP of -0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate is sourced from PubChem (CID 176684184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).