3-aminopropanoyl butanoate

C7H13NO3 — CID 175598137

IUPAC3-aminopropanoyl butanoate
SMILESCCCC(=O)OC(=O)CCN
InChIInChI=1S/C7H13NO3/c1-2-3-6(9)11-7(10)4-5-8/h2-5,8H2,1H3
InChIKeyKLKYZASNJYCFHH-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.21
Rot. Bonds4

About 3-aminopropanoyl butanoate

3-aminopropanoyl butanoate (PubChem CID 175598137) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 3-aminopropanoyl butanoate.

Molecular Properties

Compound Name3-aminopropanoyl butanoate
PubChem CID175598137
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name3-aminopropanoyl butanoate
SMILESCCCC(=O)OC(=O)CCN
InChIInChI=1S/C7H13NO3/c1-2-3-6(9)11-7(10)4-5-8/h2-5,8H2,1H3
InChIKeyKLKYZASNJYCFHH-UHFFFAOYSA-N
XLogP0.21
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.21
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
butanoyl 4-amino-4-oxobutanoate
CID 154449592
butanoyl 4-butanoyloxybutanoate
CID 88605153
CID 173079195
CID 173079195
3-acetamidopropanoyl 3-aminopropanoate
CID 90764985
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
ethyl butanoate;ethyl propanoate
CID 159309203
butanoyl butanoate;1-chloropentane
CID 174886671
butanoyl 5-oxohexanoate;zirconium
CID 89414509
dipropanoyl butanedioate
CID 146216618

Frequently Asked Questions

What is the IUPAC name of 3-aminopropanoyl butanoate?
The IUPAC name of 3-aminopropanoyl butanoate (CID 175598137) is 3-aminopropanoyl butanoate.
What is the SMILES notation for 3-aminopropanoyl butanoate?
The canonical SMILES for 3-aminopropanoyl butanoate is CCCC(=O)OC(=O)CCN.
What is the InChIKey of 3-aminopropanoyl butanoate?
The InChIKey is KLKYZASNJYCFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-2-3-6(9)11-7(10)4-5-8/h2-5,8H2,1H3.
What are the key properties of 3-aminopropanoyl butanoate?
3-aminopropanoyl butanoate has a molecular weight of 159.19 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropanoyl butanoate is sourced from PubChem (CID 175598137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).