(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

C21H31N3O13 — CID 158761526

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;ethane;methanol
SMILESCC.CO.O=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.C2H6.CH4O/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;2*1-2/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);1-2H3;2H,1H3/b4-1-;2-1-;;
InChIKeyIOSSNRQABURJLV-NPQUNMQNSA-N
MW533.49 g/mol
LogP-1.41
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;ethane;methanol

(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 (PubChem CID 158761526) has the molecular formula C21H31N3O13 and a molecular weight of 533.49 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;ethane;methanol.

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;ethane;methanol
PubChem CID158761526
Molecular FormulaC21H31N3O13
Molecular Weight533.49 g/mol
Exact Mass533.19
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;ethane;methanol
SMILESCC.CO.O=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.C2H6.CH4O/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;2*1-2/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);1-2H3;2H,1H3/b4-1-;2-1-;;
InChIKeyIOSSNRQABURJLV-NPQUNMQNSA-N
XLogP-1.41
TPSA254.01 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.49
LogP ≤ 5-1.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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;ethane;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;ethane;methanol?
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;ethane;methanol (CID 158761526) 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;ethane;methanol.
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;ethane;methanol?
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;ethane;methanol is CC.CO.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;ethane;methanol?
The InChIKey is IOSSNRQABURJLV-NPQUNMQNSA-N. The full InChI is InChI=1S/C11H12N2O7.C7H9NO5.C2H6.CH4O/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;2*1-2/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);1-2H3;2H,1H3/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;ethane;methanol?
(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 has a molecular weight of 533.49 g/mol, XLogP of -1.41, 11 rotatable bonds, 6 hydrogen bond donors, and 10 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;ethane;methanol is sourced from PubChem (CID 158761526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).