(E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid

C7H8N2O6 — CID 88820236

IUPAC(E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid
SMILESNC(=O)C(C(N)=O)/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C7H8N2O6/c8-5(12)4(6(9)13)2(7(14)15)1-3(10)11/h1,4H,(H2,8,12)(H2,9,13)(H,10,11)(H,14,15)/b2-1+
InChIKeyHBSOPISBUMYXAB-OWOJBTEDSA-N
MW216.15 g/mol
LogP-2.33
Rot. Bonds5

About (E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid

(E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid (PubChem CID 88820236) has the molecular formula C7H8N2O6 and a molecular weight of 216.15 g/mol. Its IUPAC name is (E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid
PubChem CID88820236
Molecular FormulaC7H8N2O6
Molecular Weight216.15 g/mol
Exact Mass216.04
IUPAC Name(E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid
SMILESNC(=O)C(C(N)=O)/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C7H8N2O6/c8-5(12)4(6(9)13)2(7(14)15)1-3(10)11/h1,4H,(H2,8,12)(H2,9,13)(H,10,11)(H,14,15)/b2-1+
InChIKeyHBSOPISBUMYXAB-OWOJBTEDSA-N
XLogP-2.33
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.15
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3,4-diamino-4-oxobut-2-enoic acid
CID 59912426
diethyl 2-[(E)-but-2-en-2-yl]propanedioate;(E)-2-pentan-3-ylbut-2-enedioic acid
CID 175822658
3-amino-4,4-difluorobut-2-enoic acid
CID 73446986
(E)-4-amino-3-hydroxy-4-oxobut-2-enoic acid
CID 174851391
(E)-3-amino-3-sulfanylprop-2-enoic acid
CID 143228995
(Z)-2-pentacosan-13-ylbut-2-enedioic acid
CID 150863616
2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid
CID 54203182
(E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate
CID 170514960
3-amino-2-carbamothioyl-3-oxopropanoic acid
CID 130770125
(Z)-3-amino-4-hydroxybut-2-enoic acid
CID 55291219
(E)-2-(1-hydroxyethyl)but-2-enoic acid
CID 14739280
(E)-2-(1,2-diphenylethyl)but-2-enedioic acid
CID 67831454

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid?
The IUPAC name of (E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid (CID 88820236) is (E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid is NC(=O)C(C(N)=O)/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid?
The InChIKey is HBSOPISBUMYXAB-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H8N2O6/c8-5(12)4(6(9)13)2(7(14)15)1-3(10)11/h1,4H,(H2,8,12)(H2,9,13)(H,10,11)(H,14,15)/b2-1+.
What are the key properties of (E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid?
(E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid has a molecular weight of 216.15 g/mol, XLogP of -2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid is sourced from PubChem (CID 88820236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).