(3S)-3-azaniumylbutanoate

C4H9NO2 — CID 6999806

IUPAC(3S)-3-azaniumylbutanoate
SMILESC[C@H]([NH3+])CC(=O)[O-]
InChIInChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
InChIKeyOQEBBZSWEGYTPG-VKHMYHEASA-N
MW103.12 g/mol
LogP-2.24
Rot. Bonds2

About (3S)-3-azaniumylbutanoate

(3S)-3-azaniumylbutanoate (PubChem CID 6999806) has the molecular formula C4H9NO2 and a molecular weight of 103.12 g/mol. Its IUPAC name is (3S)-3-azaniumylbutanoate.

Molecular Properties

Compound Name(3S)-3-azaniumylbutanoate
PubChem CID6999806
Molecular FormulaC4H9NO2
Molecular Weight103.12 g/mol
Exact Mass103.06
IUPAC Name(3S)-3-azaniumylbutanoate
SMILESC[C@H]([NH3+])CC(=O)[O-]
InChIInChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
InChIKeyOQEBBZSWEGYTPG-VKHMYHEASA-N
XLogP-2.24
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 ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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
3-Aminobutyrate
CID 22234706

Frequently Asked Questions

What is the IUPAC name of (3S)-3-azaniumylbutanoate?
The IUPAC name of (3S)-3-azaniumylbutanoate (CID 6999806) is (3S)-3-azaniumylbutanoate.
What is the SMILES notation for (3S)-3-azaniumylbutanoate?
The canonical SMILES for (3S)-3-azaniumylbutanoate is C[C@H]([NH3+])CC(=O)[O-].
What is the InChIKey of (3S)-3-azaniumylbutanoate?
The InChIKey is OQEBBZSWEGYTPG-VKHMYHEASA-N. The full InChI is InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1.
What are the key properties of (3S)-3-azaniumylbutanoate?
(3S)-3-azaniumylbutanoate has a molecular weight of 103.12 g/mol, XLogP of -2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azaniumylbutanoate is sourced from PubChem (CID 6999806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).