3-azaniumyl-2-methylpropanoate

C4H9NO2 — CID 25201103

IUPAC3-azaniumyl-2-methylpropanoate
SMILESCC(C[NH3+])C(=O)[O-]
InChIInChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKeyQCHPKSFMDHPSNR-UHFFFAOYSA-N
MW103.12 g/mol
LogP-2.39
Rot. Bonds2

About 3-azaniumyl-2-methylpropanoate

3-azaniumyl-2-methylpropanoate (PubChem CID 25201103) has the molecular formula C4H9NO2 and a molecular weight of 103.12 g/mol. Its IUPAC name is 3-azaniumyl-2-methylpropanoate.

Molecular Properties

Compound Name3-azaniumyl-2-methylpropanoate
PubChem CID25201103
Molecular FormulaC4H9NO2
Molecular Weight103.12 g/mol
Exact Mass103.06
IUPAC Name3-azaniumyl-2-methylpropanoate
SMILESCC(C[NH3+])C(=O)[O-]
InChIInChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKeyQCHPKSFMDHPSNR-UHFFFAOYSA-N
XLogP-2.39
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 5-2.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Beta-Aminoisobutyric Acid
CID 64956
L-beta-Aminoisobutyric acid
CID 439434
(R)-3-amino-2-methylpropanoate
CID 5459822
(2S)-3-azaniumyl-2-methylpropanoate
CID 6971062
Methyl 3-aminopropanoate hydrochloride
CID 2734767
(2R)-3-ammonio-2-methylpropanoate
CID 6971064
Methyl beta-alanate
CID 192794
tert-Butyl 3-aminopropanoate
CID 4192171
Methyl 3-amino-2-methylpropanoate
CID 10486829
(S)-3-Aminoisobutyrate
CID 5460213
3-Amino-2-methylpropanoic acid--water (1/1)
CID 44890813
Methyl 3-amino-2-methylpropanoate hydrochloride
CID 13063725

Frequently Asked Questions

What is the IUPAC name of 3-azaniumyl-2-methylpropanoate?
The IUPAC name of 3-azaniumyl-2-methylpropanoate (CID 25201103) is 3-azaniumyl-2-methylpropanoate.
What is the SMILES notation for 3-azaniumyl-2-methylpropanoate?
The canonical SMILES for 3-azaniumyl-2-methylpropanoate is CC(C[NH3+])C(=O)[O-].
What is the InChIKey of 3-azaniumyl-2-methylpropanoate?
The InChIKey is QCHPKSFMDHPSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7).
What are the key properties of 3-azaniumyl-2-methylpropanoate?
3-azaniumyl-2-methylpropanoate has a molecular weight of 103.12 g/mol, XLogP of -2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaniumyl-2-methylpropanoate is sourced from PubChem (CID 25201103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).