2-azaniumyl-4-methylselanylbutanoate

C5H11NO2Se — CID 15820879

IUPAC2-azaniumyl-4-methylselanylbutanoate
SMILESC[Se]CCC([NH3+])C(=O)[O-]
InChIInChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKeyRJFAYQIBOAGBLC-UHFFFAOYSA-N
MW196.11 g/mol
LogP-2.09
Rot. Bonds4

About 2-azaniumyl-4-methylselanylbutanoate

2-azaniumyl-4-methylselanylbutanoate (PubChem CID 15820879) has the molecular formula C5H11NO2Se and a molecular weight of 196.11 g/mol. Its IUPAC name is 2-azaniumyl-4-methylselanylbutanoate.

Molecular Properties

Compound Name2-azaniumyl-4-methylselanylbutanoate
PubChem CID15820879
Molecular FormulaC5H11NO2Se
Molecular Weight196.11 g/mol
Exact Mass197.00
IUPAC Name2-azaniumyl-4-methylselanylbutanoate
SMILESC[Se]CCC([NH3+])C(=O)[O-]
InChIInChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKeyRJFAYQIBOAGBLC-UHFFFAOYSA-N
XLogP-2.09
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.11
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

DL-selenomethionine
CID 15103
Methylselenocysteine
CID 147004
L-Selenomethionine
CID 105024
(-)-2-Aminobutyric acid
CID 80283
D-Alpha-aminobutyric acid
CID 439691
Alpha-Aminobutyric Acid
CID 6657
(2S)-2-azaniumylbutanoate
CID 6971252
(2S)-2-ammonio-4-(methylselanyl)butanoate
CID 53262363
2-Aminoisovaleric acid
CID 6971018
(R)-2-Aminobutanoate
CID 6971251
CID 88733505
CID 88733505
Selenomethionine Se 75
CID 66254

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-4-methylselanylbutanoate?
The IUPAC name of 2-azaniumyl-4-methylselanylbutanoate (CID 15820879) is 2-azaniumyl-4-methylselanylbutanoate.
What is the SMILES notation for 2-azaniumyl-4-methylselanylbutanoate?
The canonical SMILES for 2-azaniumyl-4-methylselanylbutanoate is C[Se]CCC([NH3+])C(=O)[O-].
What is the InChIKey of 2-azaniumyl-4-methylselanylbutanoate?
The InChIKey is RJFAYQIBOAGBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8).
What are the key properties of 2-azaniumyl-4-methylselanylbutanoate?
2-azaniumyl-4-methylselanylbutanoate has a molecular weight of 196.11 g/mol, XLogP of -2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-4-methylselanylbutanoate is sourced from PubChem (CID 15820879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).