4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid

C8H11NO4 — CID 88890585

IUPAC4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid
SMILESO=C/C=C\C(=O)NCCCC(=O)O
InChIInChI=1S/C8H11NO4/c10-6-2-3-7(11)9-5-1-4-8(12)13/h2-3,6H,1,4-5H2,(H,9,11)(H,12,13)/b3-2-
InChIKeyCVHNNTZPPDDZJX-IHWYPQMZSA-N
MW185.18 g/mol
LogP-0.28
Rot. Bonds6

About 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid

4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid (PubChem CID 88890585) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid
PubChem CID88890585
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid
SMILESO=C/C=C\C(=O)NCCCC(=O)O
InChIInChI=1S/C8H11NO4/c10-6-2-3-7(11)9-5-1-4-8(12)13/h2-3,6H,1,4-5H2,(H,9,11)(H,12,13)/b3-2-
InChIKeyCVHNNTZPPDDZJX-IHWYPQMZSA-N
XLogP-0.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid (CID 88890585) is 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid is O=C/C=C\C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid?
The InChIKey is CVHNNTZPPDDZJX-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H11NO4/c10-6-2-3-7(11)9-5-1-4-8(12)13/h2-3,6H,1,4-5H2,(H,9,11)(H,12,13)/b3-2-.
What are the key properties of 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid?
4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid has a molecular weight of 185.18 g/mol, XLogP of -0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 88890585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).