(2S)-2-azaniumylbutanoate

C4H9NO2 — CID 6971252

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

About (2S)-2-azaniumylbutanoate

(2S)-2-azaniumylbutanoate (PubChem CID 6971252) has the molecular formula C4H9NO2 and a molecular weight of 103.12 g/mol. Its IUPAC name is (2S)-2-azaniumylbutanoate.

Molecular Properties

Compound Name(2S)-2-azaniumylbutanoate
PubChem CID6971252
Molecular FormulaC4H9NO2
Molecular Weight103.12 g/mol
Exact Mass103.06
IUPAC Name(2S)-2-azaniumylbutanoate
SMILESCC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
InChIKeyQWCKQJZIFLGMSD-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumylbutanoate?
The IUPAC name of (2S)-2-azaniumylbutanoate (CID 6971252) is (2S)-2-azaniumylbutanoate.
What is the SMILES notation for (2S)-2-azaniumylbutanoate?
The canonical SMILES for (2S)-2-azaniumylbutanoate is CC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumylbutanoate?
The InChIKey is QWCKQJZIFLGMSD-VKHMYHEASA-N. The full InChI is InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1.
What are the key properties of (2S)-2-azaniumylbutanoate?
(2S)-2-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 (2S)-2-azaniumylbutanoate is sourced from PubChem (CID 6971252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).