3-acetyloxy-2-azaniumylpropanoate

C5H9NO4 — CID 25245438

IUPAC3-acetyloxy-2-azaniumylpropanoate
SMILESCC(=O)OCC([NH3+])C(=O)[O-]
InChIInChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)
InChIKeyVZXPDPZARILFQX-UHFFFAOYSA-N
MW147.13 g/mol
LogP-3.09
Rot. Bonds3

About 3-acetyloxy-2-azaniumylpropanoate

3-acetyloxy-2-azaniumylpropanoate (PubChem CID 25245438) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is 3-acetyloxy-2-azaniumylpropanoate.

Molecular Properties

Compound Name3-acetyloxy-2-azaniumylpropanoate
PubChem CID25245438
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Name3-acetyloxy-2-azaniumylpropanoate
SMILESCC(=O)OCC([NH3+])C(=O)[O-]
InChIInChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)
InChIKeyVZXPDPZARILFQX-UHFFFAOYSA-N
XLogP-3.09
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-3.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-azaniumylpropanoate?
The IUPAC name of 3-acetyloxy-2-azaniumylpropanoate (CID 25245438) is 3-acetyloxy-2-azaniumylpropanoate.
What is the SMILES notation for 3-acetyloxy-2-azaniumylpropanoate?
The canonical SMILES for 3-acetyloxy-2-azaniumylpropanoate is CC(=O)OCC([NH3+])C(=O)[O-].
What is the InChIKey of 3-acetyloxy-2-azaniumylpropanoate?
The InChIKey is VZXPDPZARILFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9).
What are the key properties of 3-acetyloxy-2-azaniumylpropanoate?
3-acetyloxy-2-azaniumylpropanoate has a molecular weight of 147.13 g/mol, XLogP of -3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-azaniumylpropanoate is sourced from PubChem (CID 25245438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).