4-aminobut-2-enoic acid

C4H7NO2 — CID 2766

IUPAC4-aminobut-2-enoic acid
SMILESNCC=CC(=O)O
InChIInChI=1S/C4H7NO2/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7)
InChIKeyFMKJUUQOYOHLTF-UHFFFAOYSA-N
MW101.10 g/mol
LogP-0.41
Rot. Bonds2

About 4-aminobut-2-enoic acid

4-aminobut-2-enoic acid (PubChem CID 2766) has the molecular formula C4H7NO2 and a molecular weight of 101.10 g/mol. Its IUPAC name is 4-aminobut-2-enoic acid.

Molecular Properties

Compound Name4-aminobut-2-enoic acid
PubChem CID2766
Molecular FormulaC4H7NO2
Molecular Weight101.10 g/mol
Exact Mass101.05
IUPAC Name4-aminobut-2-enoic acid
SMILESNCC=CC(=O)O
InChIInChI=1S/C4H7NO2/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7)
InChIKeyFMKJUUQOYOHLTF-UHFFFAOYSA-N
XLogP-0.41
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.10
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminobut-2-enoic acid?
The IUPAC name of 4-aminobut-2-enoic acid (CID 2766) is 4-aminobut-2-enoic acid.
What is the SMILES notation for 4-aminobut-2-enoic acid?
The canonical SMILES for 4-aminobut-2-enoic acid is NCC=CC(=O)O.
What is the InChIKey of 4-aminobut-2-enoic acid?
The InChIKey is FMKJUUQOYOHLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7).
What are the key properties of 4-aminobut-2-enoic acid?
4-aminobut-2-enoic acid has a molecular weight of 101.10 g/mol, XLogP of -0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobut-2-enoic acid is sourced from PubChem (CID 2766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).