(1,4-dioxidopiperazin-1-ium-1-yl) (2S)-2-(methylamino)propanoate

C8H16N3O4- — CID 88690354

IUPAC(1,4-dioxidopiperazin-1-ium-1-yl) (2S)-2-(methylamino)propanoate
SMILESCN[C@@H](C)C(=O)O[N+]1([O-])CCN([O-])CC1
InChIInChI=1S/C8H16N3O4/c1-7(9-2)8(12)15-11(14)5-3-10(13)4-6-11/h7,9H,3-6H2,1-2H3/q-1/t7-/m0/s1
InChIKeyGUISASAGFPUICQ-ZETCQYMHSA-N
MW218.23 g/mol
LogP-0.82
Rot. Bonds3

About (1,4-dioxidopiperazin-1-ium-1-yl) (2S)-2-(methylamino)propanoate

(1,4-dioxidopiperazin-1-ium-1-yl) (2S)-2-(methylamino)propanoate (PubChem CID 88690354) has the molecular formula C8H16N3O4- and a molecular weight of 218.23 g/mol. Its IUPAC name is (1,4-dioxidopiperazin-1-ium-1-yl) (2S)-2-(methylamino)propanoate.

Molecular Properties

Compound Name(1,4-dioxidopiperazin-1-ium-1-yl) (2S)-2-(methylamino)propanoate
PubChem CID88690354
Molecular FormulaC8H16N3O4-
Molecular Weight218.23 g/mol
Exact Mass218.11
IUPAC Name(1,4-dioxidopiperazin-1-ium-1-yl) (2S)-2-(methylamino)propanoate
SMILESCN[C@@H](C)C(=O)O[N+]1([O-])CCN([O-])CC1
InChIInChI=1S/C8H16N3O4/c1-7(9-2)8(12)15-11(14)5-3-10(13)4-6-11/h7,9H,3-6H2,1-2H3/q-1/t7-/m0/s1
InChIKeyGUISASAGFPUICQ-ZETCQYMHSA-N
XLogP-0.82
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,4-dioxidopiperazin-1-ium-1-yl) (2S)-2-(methylamino)propanoate?
The IUPAC name of (1,4-dioxidopiperazin-1-ium-1-yl) (2S)-2-(methylamino)propanoate (CID 88690354) is (1,4-dioxidopiperazin-1-ium-1-yl) (2S)-2-(methylamino)propanoate.
What is the SMILES notation for (1,4-dioxidopiperazin-1-ium-1-yl) (2S)-2-(methylamino)propanoate?
The canonical SMILES for (1,4-dioxidopiperazin-1-ium-1-yl) (2S)-2-(methylamino)propanoate is CN[C@@H](C)C(=O)O[N+]1([O-])CCN([O-])CC1.
What is the InChIKey of (1,4-dioxidopiperazin-1-ium-1-yl) (2S)-2-(methylamino)propanoate?
The InChIKey is GUISASAGFPUICQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N3O4/c1-7(9-2)8(12)15-11(14)5-3-10(13)4-6-11/h7,9H,3-6H2,1-2H3/q-1/t7-/m0/s1.
What are the key properties of (1,4-dioxidopiperazin-1-ium-1-yl) (2S)-2-(methylamino)propanoate?
(1,4-dioxidopiperazin-1-ium-1-yl) (2S)-2-(methylamino)propanoate has a molecular weight of 218.23 g/mol, XLogP of -0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dioxidopiperazin-1-ium-1-yl) (2S)-2-(methylamino)propanoate is sourced from PubChem (CID 88690354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).