4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid

C12H17NO7 — CID 173060175

IUPAC4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)CN(C)C(=O)C(C)OC(=O)C=CC(=O)O
InChIInChI=1S/C12H17NO7/c1-4-19-11(17)7-13(3)12(18)8(2)20-10(16)6-5-9(14)15/h5-6,8H,4,7H2,1-3H3,(H,14,15)
InChIKeyPLXPGDPLCAIFJU-UHFFFAOYSA-N
MW287.27 g/mol
LogP-0.42
Rot. Bonds7

About 4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid

4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 173060175) has the molecular formula C12H17NO7 and a molecular weight of 287.27 g/mol. Its IUPAC name is 4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid
PubChem CID173060175
Molecular FormulaC12H17NO7
Molecular Weight287.27 g/mol
Exact Mass287.10
IUPAC Name4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)CN(C)C(=O)C(C)OC(=O)C=CC(=O)O
InChIInChI=1S/C12H17NO7/c1-4-19-11(17)7-13(3)12(18)8(2)20-10(16)6-5-9(14)15/h5-6,8H,4,7H2,1-3H3,(H,14,15)
InChIKeyPLXPGDPLCAIFJU-UHFFFAOYSA-N
XLogP-0.42
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 150493944
bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate)
CID 158592971
4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 59202058
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
ethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate
CID 55003873
bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
CID 162441217
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid (CID 173060175) is 4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid is CCOC(=O)CN(C)C(=O)C(C)OC(=O)C=CC(=O)O.
What is the InChIKey of 4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is PLXPGDPLCAIFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO7/c1-4-19-11(17)7-13(3)12(18)8(2)20-10(16)6-5-9(14)15/h5-6,8H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid?
4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 287.27 g/mol, XLogP of -0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 173060175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).