4-acetamidobutanoate

C6H10NO3- — CID 6991994

IUPAC4-acetamidobutanoate
SMILESCC(=O)NCCCC(=O)[O-]
InChIInChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1
InChIKeyUZTFMUBKZQVKLK-UHFFFAOYSA-M
MW144.15 g/mol
LogP-1.35
Rot. Bonds4

About 4-acetamidobutanoate

4-acetamidobutanoate (PubChem CID 6991994) has the molecular formula C6H10NO3- and a molecular weight of 144.15 g/mol. Its IUPAC name is 4-acetamidobutanoate.

Molecular Properties

Compound Name4-acetamidobutanoate
PubChem CID6991994
Molecular FormulaC6H10NO3-
Molecular Weight144.15 g/mol
Exact Mass144.07
IUPAC Name4-acetamidobutanoate
SMILESCC(=O)NCCCC(=O)[O-]
InChIInChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1
InChIKeyUZTFMUBKZQVKLK-UHFFFAOYSA-M
XLogP-1.35
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.15
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetamidobutanoate?
The IUPAC name of 4-acetamidobutanoate (CID 6991994) is 4-acetamidobutanoate.
What is the SMILES notation for 4-acetamidobutanoate?
The canonical SMILES for 4-acetamidobutanoate is CC(=O)NCCCC(=O)[O-].
What is the InChIKey of 4-acetamidobutanoate?
The InChIKey is UZTFMUBKZQVKLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1.
What are the key properties of 4-acetamidobutanoate?
4-acetamidobutanoate has a molecular weight of 144.15 g/mol, XLogP of -1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobutanoate is sourced from PubChem (CID 6991994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).