(E)-3,4-diamino-4-oxobut-2-enoic acid

C4H6N2O3 — CID 59912426

IUPAC(E)-3,4-diamino-4-oxobut-2-enoic acid
SMILESNC(=O)/C(N)=C\C(=O)O
InChIInChI=1S/C4H6N2O3/c5-2(4(6)9)1-3(7)8/h1H,5H2,(H2,6,9)(H,7,8)/b2-1+
InChIKeyBAAVWUURKBFVLK-OWOJBTEDSA-N
MW130.10 g/mol
LogP-1.60
Rot. Bonds2

About (E)-3,4-diamino-4-oxobut-2-enoic acid

(E)-3,4-diamino-4-oxobut-2-enoic acid (PubChem CID 59912426) has the molecular formula C4H6N2O3 and a molecular weight of 130.10 g/mol. Its IUPAC name is (E)-3,4-diamino-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3,4-diamino-4-oxobut-2-enoic acid
PubChem CID59912426
Molecular FormulaC4H6N2O3
Molecular Weight130.10 g/mol
Exact Mass130.04
IUPAC Name(E)-3,4-diamino-4-oxobut-2-enoic acid
SMILESNC(=O)/C(N)=C\C(=O)O
InChIInChI=1S/C4H6N2O3/c5-2(4(6)9)1-3(7)8/h1H,5H2,(H2,6,9)(H,7,8)/b2-1+
InChIKeyBAAVWUURKBFVLK-OWOJBTEDSA-N
XLogP-1.60
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3,4-diamino-4-oxobut-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(E)-4-amino-3-hydroxy-4-oxobut-2-enoic acid
CID 174851391
3-amino-4-methoxy-4-oxobut-2-enoic acid
CID 149437355
(E)-3-amino-3-sulfanylprop-2-enoic acid
CID 143228995
(Z)-3-amino-4-hydroxybut-2-enoic acid
CID 55291219
3-amino-4,4-difluorobut-2-enoic acid
CID 73446986
(Z)-3-aminopent-2-enoic acid
CID 21472497
methyl (Z)-3,4-diamino-4-oxobut-2-enoate
CID 15312014
(Z)-3-carbamoylhex-2-enoic acid
CID 87098974
Carbamic acid--silanol (1/1)
CID 78063810
(Z)-2-hydroxybut-2-enediamide
CID 142800168
2-aminoprop-2-enamide;prop-2-enoic acid
CID 173105989
(2Z)-2-aminopenta-2,4-dienamide
CID 88558803

Frequently Asked Questions

What is the IUPAC name of (E)-3,4-diamino-4-oxobut-2-enoic acid?
The IUPAC name of (E)-3,4-diamino-4-oxobut-2-enoic acid (CID 59912426) is (E)-3,4-diamino-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-3,4-diamino-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-3,4-diamino-4-oxobut-2-enoic acid is NC(=O)/C(N)=C\C(=O)O.
What is the InChIKey of (E)-3,4-diamino-4-oxobut-2-enoic acid?
The InChIKey is BAAVWUURKBFVLK-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H6N2O3/c5-2(4(6)9)1-3(7)8/h1H,5H2,(H2,6,9)(H,7,8)/b2-1+.
What are the key properties of (E)-3,4-diamino-4-oxobut-2-enoic acid?
(E)-3,4-diamino-4-oxobut-2-enoic acid has a molecular weight of 130.10 g/mol, XLogP of -1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-diamino-4-oxobut-2-enoic acid is sourced from PubChem (CID 59912426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).