4-(but-2-enoylamino)butanoic acid

C8H13NO3 — CID 74313417

IUPAC4-(but-2-enoylamino)butanoic acid
SMILESCC=CC(=O)NCCCC(=O)O
InChIInChI=1S/C8H13NO3/c1-2-4-7(10)9-6-3-5-8(11)12/h2,4H,3,5-6H2,1H3,(H,9,10)(H,11,12)
InChIKeyPFMDNXRYSQHUFH-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.54
Rot. Bonds5

About 4-(but-2-enoylamino)butanoic acid

4-(but-2-enoylamino)butanoic acid (PubChem CID 74313417) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-(but-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name4-(but-2-enoylamino)butanoic acid
PubChem CID74313417
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name4-(but-2-enoylamino)butanoic acid
SMILESCC=CC(=O)NCCCC(=O)O
InChIInChI=1S/C8H13NO3/c1-2-4-7(10)9-6-3-5-8(11)12/h2,4H,3,5-6H2,1H3,(H,9,10)(H,11,12)
InChIKeyPFMDNXRYSQHUFH-UHFFFAOYSA-N
XLogP0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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': '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-(but-2-enoylamino)butanoic acid?
The IUPAC name of 4-(but-2-enoylamino)butanoic acid (CID 74313417) is 4-(but-2-enoylamino)butanoic acid.
What is the SMILES notation for 4-(but-2-enoylamino)butanoic acid?
The canonical SMILES for 4-(but-2-enoylamino)butanoic acid is CC=CC(=O)NCCCC(=O)O.
What is the InChIKey of 4-(but-2-enoylamino)butanoic acid?
The InChIKey is PFMDNXRYSQHUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-4-7(10)9-6-3-5-8(11)12/h2,4H,3,5-6H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 4-(but-2-enoylamino)butanoic acid?
4-(but-2-enoylamino)butanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-2-enoylamino)butanoic acid is sourced from PubChem (CID 74313417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).