3-oxo-3-(4-oxobutylamino)propanoic acid

C7H11NO4 — CID 171934021

IUPAC3-oxo-3-(4-oxobutylamino)propanoic acid
SMILESO=CCCCNC(=O)CC(=O)O
InChIInChI=1S/C7H11NO4/c9-4-2-1-3-8-6(10)5-7(11)12/h4H,1-3,5H2,(H,8,10)(H,11,12)
InChIKeyBLFKCJMJSZHWMC-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.44
Rot. Bonds6

About 3-oxo-3-(4-oxobutylamino)propanoic acid

3-oxo-3-(4-oxobutylamino)propanoic acid (PubChem CID 171934021) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-oxo-3-(4-oxobutylamino)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(4-oxobutylamino)propanoic acid
PubChem CID171934021
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name3-oxo-3-(4-oxobutylamino)propanoic acid
SMILESO=CCCCNC(=O)CC(=O)O
InChIInChI=1S/C7H11NO4/c9-4-2-1-3-8-6(10)5-7(11)12/h4H,1-3,5H2,(H,8,10)(H,11,12)
InChIKeyBLFKCJMJSZHWMC-UHFFFAOYSA-N
XLogP-0.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(4-oxobutylamino)propanoic acid?
The IUPAC name of 3-oxo-3-(4-oxobutylamino)propanoic acid (CID 171934021) is 3-oxo-3-(4-oxobutylamino)propanoic acid.
What is the SMILES notation for 3-oxo-3-(4-oxobutylamino)propanoic acid?
The canonical SMILES for 3-oxo-3-(4-oxobutylamino)propanoic acid is O=CCCCNC(=O)CC(=O)O.
What is the InChIKey of 3-oxo-3-(4-oxobutylamino)propanoic acid?
The InChIKey is BLFKCJMJSZHWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c9-4-2-1-3-8-6(10)5-7(11)12/h4H,1-3,5H2,(H,8,10)(H,11,12).
What are the key properties of 3-oxo-3-(4-oxobutylamino)propanoic acid?
3-oxo-3-(4-oxobutylamino)propanoic acid has a molecular weight of 173.17 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(4-oxobutylamino)propanoic acid is sourced from PubChem (CID 171934021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).