4-(prop-2-ynoylamino)butanoic acid

C7H9NO3 — CID 24709051

IUPAC4-(prop-2-ynoylamino)butanoic acid
SMILESC#CC(=O)NCCCC(=O)O
InChIInChI=1S/C7H9NO3/c1-2-6(9)8-5-3-4-7(10)11/h1H,3-5H2,(H,8,9)(H,10,11)
InChIKeyOXXHLZUUFXQOKD-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.40
Rot. Bonds4

About 4-(prop-2-ynoylamino)butanoic acid

4-(prop-2-ynoylamino)butanoic acid (PubChem CID 24709051) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 4-(prop-2-ynoylamino)butanoic acid.

Molecular Properties

Compound Name4-(prop-2-ynoylamino)butanoic acid
PubChem CID24709051
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name4-(prop-2-ynoylamino)butanoic acid
SMILESC#CC(=O)NCCCC(=O)O
InChIInChI=1S/C7H9NO3/c1-2-6(9)8-5-3-4-7(10)11/h1H,3-5H2,(H,8,9)(H,10,11)
InChIKeyOXXHLZUUFXQOKD-UHFFFAOYSA-N
XLogP-0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(prop-2-ynoylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Acetamidobutyric acid
CID 18189
4-Acetamidobutanoate
CID 6991994
4-Glycylaminobutyric acid
CID 99281
3-(propylcarbamoyl)propanoic Acid
CID 4034758
Butanoic acid, 4-(butylamino)-4-oxo-
CID 244664
4-(2,2,2-Trifluoroacetamido)butanoic acid
CID 303592
3-(ethylcarbamoyl)propanoic Acid
CID 4166223
4-Formamidobutanoic acid
CID 13548964
4-Oxo-4-(prop-2-yn-1-ylamino)butanoic acid
CID 43529230
4-(3,3,3-Trifluoropropanoylamino)butanoic acid
CID 16773567
4-(4-Aminobutanoylamino)butanoic acid
CID 281605
4-(Ethynylamino)butanoic acid
CID 46846198

Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-ynoylamino)butanoic acid?
The IUPAC name of 4-(prop-2-ynoylamino)butanoic acid (CID 24709051) is 4-(prop-2-ynoylamino)butanoic acid.
What is the SMILES notation for 4-(prop-2-ynoylamino)butanoic acid?
The canonical SMILES for 4-(prop-2-ynoylamino)butanoic acid is C#CC(=O)NCCCC(=O)O.
What is the InChIKey of 4-(prop-2-ynoylamino)butanoic acid?
The InChIKey is OXXHLZUUFXQOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-2-6(9)8-5-3-4-7(10)11/h1H,3-5H2,(H,8,9)(H,10,11).
What are the key properties of 4-(prop-2-ynoylamino)butanoic acid?
4-(prop-2-ynoylamino)butanoic acid has a molecular weight of 155.15 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-ynoylamino)butanoic acid is sourced from PubChem (CID 24709051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).