3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid

C9H16N2O4 — CID 79896595

IUPAC3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid
SMILESCOCCNC(=O)CN(C)C=CC(=O)O
InChIInChI=1S/C9H16N2O4/c1-11(5-3-9(13)14)7-8(12)10-4-6-15-2/h3,5H,4,6-7H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyRJPUZXDKLLAHHL-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.72
Rot. Bonds7

About 3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid

3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid (PubChem CID 79896595) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid
PubChem CID79896595
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid
SMILESCOCCNC(=O)CN(C)C=CC(=O)O
InChIInChI=1S/C9H16N2O4/c1-11(5-3-9(13)14)7-8(12)10-4-6-15-2/h3,5H,4,6-7H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyRJPUZXDKLLAHHL-UHFFFAOYSA-N
XLogP-0.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid
CID 79897297
N,N'-bis(2-methoxyethyl)hexanediamide
CID 2933923
2-[ethylcarbamoyl(methyl)amino]-N-(2-methoxyethyl)acetamide
CID 47128037
3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]-2,2-dimethylpropanoic acid
CID 79619625
2-amino-4-methoxy-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methylbutanamide
CID 62474499
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-methoxyethyl)acetamide
CID 78954285
2-[butyl(methyl)amino]-N-(2-methoxyethyl)acetamide
CID 108994026
2-[1-hydroxypropan-2-yl(methyl)amino]-N-(2-methoxyethyl)acetamide
CID 115877350
N-(2-methoxyethyl)-2-[methyl(3-oxobutan-2-yl)amino]acetamide
CID 60680902
N-(2-methoxyethyl)-2-[methyl(prop-2-ynyl)amino]acetamide
CID 60691530
2-[[2-(dimethylamino)-2-oxoethyl]amino]-N-(2-methoxyethyl)acetamide
CID 60697905
N-(2-methoxyethyl)-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-pentan-3-ylamino]acetamide
CID 55640369

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid?
The IUPAC name of 3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid (CID 79896595) is 3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid.
What is the SMILES notation for 3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid?
The canonical SMILES for 3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid is COCCNC(=O)CN(C)C=CC(=O)O.
What is the InChIKey of 3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid?
The InChIKey is RJPUZXDKLLAHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-11(5-3-9(13)14)7-8(12)10-4-6-15-2/h3,5H,4,6-7H2,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid?
3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid is sourced from PubChem (CID 79896595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).