2-[carboxymethyl(methyl)azaniumyl]acetate

C5H9NO4 — CID 139119523

IUPAC2-[carboxymethyl(methyl)azaniumyl]acetate
SMILESC[NH+](CC(=O)[O-])CC(=O)O
InChIInChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyXWSGEVNYFYKXCP-UHFFFAOYSA-N
MW147.13 g/mol
LogP-3.66
Rot. Bonds4

About 2-[carboxymethyl(methyl)azaniumyl]acetate

2-[carboxymethyl(methyl)azaniumyl]acetate (PubChem CID 139119523) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is 2-[carboxymethyl(methyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[carboxymethyl(methyl)azaniumyl]acetate
PubChem CID139119523
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Name2-[carboxymethyl(methyl)azaniumyl]acetate
SMILESC[NH+](CC(=O)[O-])CC(=O)O
InChIInChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyXWSGEVNYFYKXCP-UHFFFAOYSA-N
XLogP-3.66
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-3.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(methyl)azaniumyl]acetate?
The IUPAC name of 2-[carboxymethyl(methyl)azaniumyl]acetate (CID 139119523) is 2-[carboxymethyl(methyl)azaniumyl]acetate.
What is the SMILES notation for 2-[carboxymethyl(methyl)azaniumyl]acetate?
The canonical SMILES for 2-[carboxymethyl(methyl)azaniumyl]acetate is C[NH+](CC(=O)[O-])CC(=O)O.
What is the InChIKey of 2-[carboxymethyl(methyl)azaniumyl]acetate?
The InChIKey is XWSGEVNYFYKXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-[carboxymethyl(methyl)azaniumyl]acetate?
2-[carboxymethyl(methyl)azaniumyl]acetate has a molecular weight of 147.13 g/mol, XLogP of -3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(methyl)azaniumyl]acetate is sourced from PubChem (CID 139119523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).