4-(carboxyamino)-4-oxobut-2-enoic acid

C5H5NO5 — CID 152778662

IUPAC4-(carboxyamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)O
InChIInChI=1S/C5H5NO5/c7-3(6-5(10)11)1-2-4(8)9/h1-2H,(H,6,7)(H,8,9)(H,10,11)
InChIKeyGBVWNUVHBZFHHN-UHFFFAOYSA-N
MW159.10 g/mol
LogP-0.58
Rot. Bonds2

About 4-(carboxyamino)-4-oxobut-2-enoic acid

4-(carboxyamino)-4-oxobut-2-enoic acid (PubChem CID 152778662) has the molecular formula C5H5NO5 and a molecular weight of 159.10 g/mol. Its IUPAC name is 4-(carboxyamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(carboxyamino)-4-oxobut-2-enoic acid
PubChem CID152778662
Molecular FormulaC5H5NO5
Molecular Weight159.10 g/mol
Exact Mass159.02
IUPAC Name4-(carboxyamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)O
InChIInChI=1S/C5H5NO5/c7-3(6-5(10)11)1-2-4(8)9/h1-2H,(H,6,7)(H,8,9)(H,10,11)
InChIKeyGBVWNUVHBZFHHN-UHFFFAOYSA-N
XLogP-0.58
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.10
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
(E)-4-(hydroxyamino)-4-oxobut-2-enoic acid
CID 5478306
(Z)-but-2-enedioic acid;propanedioic acid
CID 87190676
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
CID 76552400
CID 76552400
CID 87073039
CID 87073039
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(Z)-but-2-enedioic acid;manganese
CID 87121555
(Z)-but-2-enedioic acid;nickel
CID 24883656
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;hydrate
CID 86620054

Frequently Asked Questions

What is the IUPAC name of 4-(carboxyamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(carboxyamino)-4-oxobut-2-enoic acid (CID 152778662) is 4-(carboxyamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(carboxyamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(carboxyamino)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NC(=O)O.
What is the InChIKey of 4-(carboxyamino)-4-oxobut-2-enoic acid?
The InChIKey is GBVWNUVHBZFHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO5/c7-3(6-5(10)11)1-2-4(8)9/h1-2H,(H,6,7)(H,8,9)(H,10,11).
What are the key properties of 4-(carboxyamino)-4-oxobut-2-enoic acid?
4-(carboxyamino)-4-oxobut-2-enoic acid has a molecular weight of 159.10 g/mol, XLogP of -0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxyamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 152778662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).