3-(carboxymethylimino)butanoic acid

C6H9NO4 — CID 90890790

IUPAC3-(carboxymethylimino)butanoic acid
SMILESC/C(CC(=O)O)=N\CC(=O)O
InChIInChI=1S/C6H9NO4/c1-4(2-5(8)9)7-3-6(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)/b7-4+
InChIKeyCENYFYBOYCBKOE-QPJJXVBHSA-N
MW159.14 g/mol
LogP0.01
Rot. Bonds4

About 3-(carboxymethylimino)butanoic acid

3-(carboxymethylimino)butanoic acid (PubChem CID 90890790) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 3-(carboxymethylimino)butanoic acid.

Molecular Properties

Compound Name3-(carboxymethylimino)butanoic acid
PubChem CID90890790
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name3-(carboxymethylimino)butanoic acid
SMILESC/C(CC(=O)O)=N\CC(=O)O
InChIInChI=1S/C6H9NO4/c1-4(2-5(8)9)7-3-6(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)/b7-4+
InChIKeyCENYFYBOYCBKOE-QPJJXVBHSA-N
XLogP0.01
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethylimino)butanoic acid?
The IUPAC name of 3-(carboxymethylimino)butanoic acid (CID 90890790) is 3-(carboxymethylimino)butanoic acid.
What is the SMILES notation for 3-(carboxymethylimino)butanoic acid?
The canonical SMILES for 3-(carboxymethylimino)butanoic acid is C/C(CC(=O)O)=N\CC(=O)O.
What is the InChIKey of 3-(carboxymethylimino)butanoic acid?
The InChIKey is CENYFYBOYCBKOE-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H9NO4/c1-4(2-5(8)9)7-3-6(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)/b7-4+.
What are the key properties of 3-(carboxymethylimino)butanoic acid?
3-(carboxymethylimino)butanoic acid has a molecular weight of 159.14 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethylimino)butanoic acid is sourced from PubChem (CID 90890790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).