3-[[(E)-but-2-enoyl]amino]butanoic acid

C8H13NO3 — CID 43361052

IUPAC3-[[(E)-but-2-enoyl]amino]butanoic acid
SMILESC/C=C/C(=O)NC(C)CC(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-7(10)9-6(2)5-8(11)12/h3-4,6H,5H2,1-2H3,(H,9,10)(H,11,12)/b4-3+
InChIKeyCONPIQJPQMCUMK-ONEGZZNKSA-N
MW171.20 g/mol
LogP0.54
Rot. Bonds4

About 3-[[(E)-but-2-enoyl]amino]butanoic acid

3-[[(E)-but-2-enoyl]amino]butanoic acid (PubChem CID 43361052) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-[[(E)-but-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(E)-but-2-enoyl]amino]butanoic acid
PubChem CID43361052
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-[[(E)-but-2-enoyl]amino]butanoic acid
SMILESC/C=C/C(=O)NC(C)CC(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-7(10)9-6(2)5-8(11)12/h3-4,6H,5H2,1-2H3,(H,9,10)(H,11,12)/b4-3+
InChIKeyCONPIQJPQMCUMK-ONEGZZNKSA-N
XLogP0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.54
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 3-[[(E)-but-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-[[(E)-but-2-enoyl]amino]butanoic acid (CID 43361052) is 3-[[(E)-but-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(E)-but-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-[[(E)-but-2-enoyl]amino]butanoic acid is C/C=C/C(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[[(E)-but-2-enoyl]amino]butanoic acid?
The InChIKey is CONPIQJPQMCUMK-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-4-7(10)9-6(2)5-8(11)12/h3-4,6H,5H2,1-2H3,(H,9,10)(H,11,12)/b4-3+.
What are the key properties of 3-[[(E)-but-2-enoyl]amino]butanoic acid?
3-[[(E)-but-2-enoyl]amino]butanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-but-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43361052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).