butanoyl 4-amino-4-oxobutanoate

C8H13NO4 — CID 154449592

IUPACbutanoyl 4-amino-4-oxobutanoate
SMILESCCCC(=O)OC(=O)CCC(N)=O
InChIInChI=1S/C8H13NO4/c1-2-3-7(11)13-8(12)5-4-6(9)10/h2-5H2,1H3,(H2,9,10)
InChIKeyHFHFWYIRPNGALK-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.12
Rot. Bonds5

About butanoyl 4-amino-4-oxobutanoate

butanoyl 4-amino-4-oxobutanoate (PubChem CID 154449592) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is butanoyl 4-amino-4-oxobutanoate.

Molecular Properties

Compound Namebutanoyl 4-amino-4-oxobutanoate
PubChem CID154449592
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namebutanoyl 4-amino-4-oxobutanoate
SMILESCCCC(=O)OC(=O)CCC(N)=O
InChIInChI=1S/C8H13NO4/c1-2-3-7(11)13-8(12)5-4-6(9)10/h2-5H2,1H3,(H2,9,10)
InChIKeyHFHFWYIRPNGALK-UHFFFAOYSA-N
XLogP0.12
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutanoyl butanedioate
CID 88643975
sodium;butanoyl butanoate;hydride
CID 173362700
3-aminopropanoyl butanoate
CID 175598137
butanamide
CID 141414886
butanamide;dihydrobromide
CID 140988378
CID 158833027
CID 158833027
dipropanoyl butanedioate
CID 146216618
butanoyl 4-butanoyloxybutanoate
CID 88605153
potassium;butanamide;hydride
CID 174374590
CID 173079195
CID 173079195
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762

Frequently Asked Questions

What is the IUPAC name of butanoyl 4-amino-4-oxobutanoate?
The IUPAC name of butanoyl 4-amino-4-oxobutanoate (CID 154449592) is butanoyl 4-amino-4-oxobutanoate.
What is the SMILES notation for butanoyl 4-amino-4-oxobutanoate?
The canonical SMILES for butanoyl 4-amino-4-oxobutanoate is CCCC(=O)OC(=O)CCC(N)=O.
What is the InChIKey of butanoyl 4-amino-4-oxobutanoate?
The InChIKey is HFHFWYIRPNGALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-2-3-7(11)13-8(12)5-4-6(9)10/h2-5H2,1H3,(H2,9,10).
What are the key properties of butanoyl 4-amino-4-oxobutanoate?
butanoyl 4-amino-4-oxobutanoate has a molecular weight of 187.19 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 4-amino-4-oxobutanoate is sourced from PubChem (CID 154449592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).