(Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid

C18H21N3O12 — CID 158455689

IUPAC(Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCC(=O)O.O=C(O)/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H12N2O7.C7H9NO5/c14-7(1-4-10(17)18)12-6-5-11(19)20-13-8(15)2-3-9(13)16;9-5(1-2-6(10)11)8-4-3-7(12)13/h1,4H,2-3,5-6H2,(H,12,14)(H,17,18);1-2H,3-4H2,(H,8,9)(H,10,11)(H,12,13)/b4-1-;2-1-
InChIKeyHENQFMZADUVBCW-KITCNPGASA-N
MW471.38 g/mol
LogP-2.04
Rot. Bonds11

About (Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid

(Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid (PubChem CID 158455689) has the molecular formula C18H21N3O12 and a molecular weight of 471.38 g/mol. Its IUPAC name is (Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid
PubChem CID158455689
Molecular FormulaC18H21N3O12
Molecular Weight471.38 g/mol
Exact Mass471.11
IUPAC Name(Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCC(=O)O.O=C(O)/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H12N2O7.C7H9NO5/c14-7(1-4-10(17)18)12-6-5-11(19)20-13-8(15)2-3-9(13)16;9-5(1-2-6(10)11)8-4-3-7(12)13/h1,4H,2-3,5-6H2,(H,12,14)(H,17,18);1-2H,3-4H2,(H,8,9)(H,10,11)(H,12,13)/b4-1-;2-1-
InChIKeyHENQFMZADUVBCW-KITCNPGASA-N
XLogP-2.04
TPSA233.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 5-2.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(2,5-Dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate
CID 88897196
(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 134546603
(2,5-dioxopyrrolidin-1-yl) 3-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanoate
CID 144229425
(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid
CID 146387720
(Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;methanol
CID 158761526
(2,5-Dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 161807111
(Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid
CID 163502038
1-hydroxypyrrolidine-2,5-dione;N-propan-2-ylprop-2-enamide;bis(prop-2-enoic acid)
CID 173557249
(2,5-dioxopyrrolidin-1-yl) (Z)-4-(butylamino)-4-oxobut-2-enoate
CID 21765589

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid (CID 158455689) is (Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)NCCC(=O)O.O=C(O)/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is HENQFMZADUVBCW-KITCNPGASA-N. The full InChI is InChI=1S/C11H12N2O7.C7H9NO5/c14-7(1-4-10(17)18)12-6-5-11(19)20-13-8(15)2-3-9(13)16;9-5(1-2-6(10)11)8-4-3-7(12)13/h1,4H,2-3,5-6H2,(H,12,14)(H,17,18);1-2H,3-4H2,(H,8,9)(H,10,11)(H,12,13)/b4-1-;2-1-.
What are the key properties of (Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
(Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 471.38 g/mol, XLogP of -2.04, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 158455689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).