ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate

C13H23N3O4 — CID 170570547

IUPACethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate
SMILESCCCN(CC)C(=O)/C=C/C(=O)N(N)CC(=O)OCC
InChIInChI=1S/C13H23N3O4/c1-4-9-15(5-2)11(17)7-8-12(18)16(14)10-13(19)20-6-3/h7-8H,4-6,9-10,14H2,1-3H3/b8-7+
InChIKeyWWGAZRFOWQDYJO-BQYQJAHWSA-N
MW285.34 g/mol
LogP0.07
Rot. Bonds8

About ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate

ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate (PubChem CID 170570547) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate
PubChem CID170570547
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Nameethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate
SMILESCCCN(CC)C(=O)/C=C/C(=O)N(N)CC(=O)OCC
InChIInChI=1S/C13H23N3O4/c1-4-9-15(5-2)11(17)7-8-12(18)16(14)10-13(19)20-6-3/h7-8H,4-6,9-10,14H2,1-3H3/b8-7+
InChIKeyWWGAZRFOWQDYJO-BQYQJAHWSA-N
XLogP0.07
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 28888360
ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate
CID 81296720
ethyl 2-[[(E)-but-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate
CID 57811558
ethyl 2-[[(E)-but-2-enoyl]-propylamino]acetate
CID 61008936
Ethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 76618119
Ethyl 2-[methyl(prop-2-enoyl)amino]acetate;methyl 2-[methyl(prop-2-enoyl)amino]acetate
CID 159445544
ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate
CID 170386447
2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol
CID 170570517
ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol
CID 170570546
Tert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate
CID 10107858
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]acetate
CID 43407597
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]acetate
CID 54979455

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate (CID 170570547) is ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate is CCCN(CC)C(=O)/C=C/C(=O)N(N)CC(=O)OCC.
What is the InChIKey of ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate?
The InChIKey is WWGAZRFOWQDYJO-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-4-9-15(5-2)11(17)7-8-12(18)16(14)10-13(19)20-6-3/h7-8H,4-6,9-10,14H2,1-3H3/b8-7+.
What are the key properties of ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate?
ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate has a molecular weight of 285.34 g/mol, XLogP of 0.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate is sourced from PubChem (CID 170570547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).