4-(ethynylamino)butanoic acid

C6H9NO2 — CID 46846198

IUPAC4-(ethynylamino)butanoic acid
SMILESC#CNCCCC(=O)O
InChIInChI=1S/C6H9NO2/c1-2-7-5-3-4-6(8)9/h1,7H,3-5H2,(H,8,9)
InChIKeyPSJNNQHOAFJSLF-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.03
Rot. Bonds4

About 4-(ethynylamino)butanoic acid

4-(ethynylamino)butanoic acid (PubChem CID 46846198) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 4-(ethynylamino)butanoic acid.

Molecular Properties

Compound Name4-(ethynylamino)butanoic acid
PubChem CID46846198
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name4-(ethynylamino)butanoic acid
SMILESC#CNCCCC(=O)O
InChIInChI=1S/C6H9NO2/c1-2-7-5-3-4-6(8)9/h1,7H,3-5H2,(H,8,9)
InChIKeyPSJNNQHOAFJSLF-UHFFFAOYSA-N
XLogP0.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(ethynylamino)butanoic acid?
The IUPAC name of 4-(ethynylamino)butanoic acid (CID 46846198) is 4-(ethynylamino)butanoic acid.
What is the SMILES notation for 4-(ethynylamino)butanoic acid?
The canonical SMILES for 4-(ethynylamino)butanoic acid is C#CNCCCC(=O)O.
What is the InChIKey of 4-(ethynylamino)butanoic acid?
The InChIKey is PSJNNQHOAFJSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-2-7-5-3-4-6(8)9/h1,7H,3-5H2,(H,8,9).
What are the key properties of 4-(ethynylamino)butanoic acid?
4-(ethynylamino)butanoic acid has a molecular weight of 127.14 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethynylamino)butanoic acid is sourced from PubChem (CID 46846198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).