4-acetyloxy-2-azaniumylbutanoate

C6H11NO4 — CID 74413607

IUPAC4-acetyloxy-2-azaniumylbutanoate
SMILESCC(=O)OCCC([NH3+])C(=O)[O-]
InChIInChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)
InChIKeyFCXZBWSIAGGPCB-UHFFFAOYSA-N
MW161.16 g/mol
LogP-2.70
Rot. Bonds4

About 4-acetyloxy-2-azaniumylbutanoate

4-acetyloxy-2-azaniumylbutanoate (PubChem CID 74413607) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-acetyloxy-2-azaniumylbutanoate.

Molecular Properties

Compound Name4-acetyloxy-2-azaniumylbutanoate
PubChem CID74413607
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name4-acetyloxy-2-azaniumylbutanoate
SMILESCC(=O)OCCC([NH3+])C(=O)[O-]
InChIInChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)
InChIKeyFCXZBWSIAGGPCB-UHFFFAOYSA-N
XLogP-2.70
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-2.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-2-azaniumylbutanoate?
The IUPAC name of 4-acetyloxy-2-azaniumylbutanoate (CID 74413607) is 4-acetyloxy-2-azaniumylbutanoate.
What is the SMILES notation for 4-acetyloxy-2-azaniumylbutanoate?
The canonical SMILES for 4-acetyloxy-2-azaniumylbutanoate is CC(=O)OCCC([NH3+])C(=O)[O-].
What is the InChIKey of 4-acetyloxy-2-azaniumylbutanoate?
The InChIKey is FCXZBWSIAGGPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10).
What are the key properties of 4-acetyloxy-2-azaniumylbutanoate?
4-acetyloxy-2-azaniumylbutanoate has a molecular weight of 161.16 g/mol, XLogP of -2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-2-azaniumylbutanoate is sourced from PubChem (CID 74413607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).