3-(carboxylatomethylazaniumyl)propanoate

C5H8NO4- — CID 25201674

IUPAC3-(carboxylatomethylazaniumyl)propanoate
SMILESO=C([O-])CC[NH2+]CC(=O)[O-]
InChIInChI=1S/C5H9NO4/c7-4(8)1-2-6-3-5(9)10/h6H,1-3H2,(H,7,8)(H,9,10)/p-1
InChIKeyGAUBNQMYYJLWNF-UHFFFAOYSA-M
MW146.12 g/mol
LogP-4.56
Rot. Bonds5

About 3-(carboxylatomethylazaniumyl)propanoate

3-(carboxylatomethylazaniumyl)propanoate (PubChem CID 25201674) has the molecular formula C5H8NO4- and a molecular weight of 146.12 g/mol. Its IUPAC name is 3-(carboxylatomethylazaniumyl)propanoate.

Molecular Properties

Compound Name3-(carboxylatomethylazaniumyl)propanoate
PubChem CID25201674
Molecular FormulaC5H8NO4-
Molecular Weight146.12 g/mol
Exact Mass146.05
IUPAC Name3-(carboxylatomethylazaniumyl)propanoate
SMILESO=C([O-])CC[NH2+]CC(=O)[O-]
InChIInChI=1S/C5H9NO4/c7-4(8)1-2-6-3-5(9)10/h6H,1-3H2,(H,7,8)(H,9,10)/p-1
InChIKeyGAUBNQMYYJLWNF-UHFFFAOYSA-M
XLogP-4.56
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.12
LogP ≤ 5-4.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxylatomethylazaniumyl)propanoate?
The IUPAC name of 3-(carboxylatomethylazaniumyl)propanoate (CID 25201674) is 3-(carboxylatomethylazaniumyl)propanoate.
What is the SMILES notation for 3-(carboxylatomethylazaniumyl)propanoate?
The canonical SMILES for 3-(carboxylatomethylazaniumyl)propanoate is O=C([O-])CC[NH2+]CC(=O)[O-].
What is the InChIKey of 3-(carboxylatomethylazaniumyl)propanoate?
The InChIKey is GAUBNQMYYJLWNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NO4/c7-4(8)1-2-6-3-5(9)10/h6H,1-3H2,(H,7,8)(H,9,10)/p-1.
What are the key properties of 3-(carboxylatomethylazaniumyl)propanoate?
3-(carboxylatomethylazaniumyl)propanoate has a molecular weight of 146.12 g/mol, XLogP of -4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxylatomethylazaniumyl)propanoate is sourced from PubChem (CID 25201674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).