3-aminobutanoate

C4H8NO2- — CID 22234706

IUPAC3-aminobutanoate
SMILESCC(N)CC(=O)[O-]
InChIInChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1
InChIKeyOQEBBZSWEGYTPG-UHFFFAOYSA-M
MW102.11 g/mol
LogP-1.53
Rot. Bonds2

About 3-aminobutanoate

3-aminobutanoate (PubChem CID 22234706) has the molecular formula C4H8NO2- and a molecular weight of 102.11 g/mol. Its IUPAC name is 3-aminobutanoate.

Molecular Properties

Compound Name3-aminobutanoate
PubChem CID22234706
Molecular FormulaC4H8NO2-
Molecular Weight102.11 g/mol
Exact Mass102.06
IUPAC Name3-aminobutanoate
SMILESCC(N)CC(=O)[O-]
InChIInChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1
InChIKeyOQEBBZSWEGYTPG-UHFFFAOYSA-M
XLogP-1.53
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.11
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Beta-Aminobutyric Acid
CID 10932
(2S)-2-azaniumylbutanoate
CID 6971252
(R)-2-Aminobutanoate
CID 6971251
2-Aminobutyrate
CID 517460
3-Aminobutanoate
CID 25201443
(S)-3-Aminobutyric acid
CID 2761506
Ethyl 3-aminobutyrate
CID 98103
(R)-3-aminobutanoic acid
CID 5706670
3-Aminopentanoic acid
CID 14731978
(S)-3-Aminopentanoic acid
CID 11320932
(3R)-3-Aminopentanoic acid
CID 14731979
Alpha-aminobutyrate
CID 21889526

Frequently Asked Questions

What is the IUPAC name of 3-aminobutanoate?
The IUPAC name of 3-aminobutanoate (CID 22234706) is 3-aminobutanoate.
What is the SMILES notation for 3-aminobutanoate?
The canonical SMILES for 3-aminobutanoate is CC(N)CC(=O)[O-].
What is the InChIKey of 3-aminobutanoate?
The InChIKey is OQEBBZSWEGYTPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1.
What are the key properties of 3-aminobutanoate?
3-aminobutanoate has a molecular weight of 102.11 g/mol, XLogP of -1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobutanoate is sourced from PubChem (CID 22234706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).