2-(methyliminomethyl)butanoic acid

C6H11NO2 — CID 57044485

IUPAC2-(methyliminomethyl)butanoic acid
SMILESCCC(/C=N/C)C(=O)O
InChIInChI=1S/C6H11NO2/c1-3-5(4-7-2)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/b7-4+
InChIKeyKICNDNDUWXKPEF-QPJJXVBHSA-N
MW129.16 g/mol
LogP0.80
Rot. Bonds3

About 2-(methyliminomethyl)butanoic acid

2-(methyliminomethyl)butanoic acid (PubChem CID 57044485) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 2-(methyliminomethyl)butanoic acid.

Molecular Properties

Compound Name2-(methyliminomethyl)butanoic acid
PubChem CID57044485
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name2-(methyliminomethyl)butanoic acid
SMILESCCC(/C=N/C)C(=O)O
InChIInChI=1S/C6H11NO2/c1-3-5(4-7-2)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/b7-4+
InChIKeyKICNDNDUWXKPEF-QPJJXVBHSA-N
XLogP0.80
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Azoline-3-carboxylic acid
CID 53944332
4-Ethylimino-2-fluoro-2-methylbutanoic acid
CID 139492482
3-Methyliminopropanoic acid
CID 18322632
3-Ethylimino-2-methylpropanoic acid
CID 20309989
2-Methyl-3-methyliminopropanoic acid
CID 20430866
3-Tert-butyliminopropanoic acid
CID 53807839
2-Methanimidoyl-3-methylbutanoic acid
CID 53822819
3-Tert-butylimino-2-methylpropanoic acid
CID 53849329
3,4-dihydro-2H-pyrrole-3-carboxylic acid
CID 54172108
2-Methyl-3-propyliminopropanoic acid
CID 54224609
3-Ethyliminopropanoic acid
CID 54438010
2-(Tert-butyliminomethyl)butanoic acid
CID 56991441

Frequently Asked Questions

What is the IUPAC name of 2-(methyliminomethyl)butanoic acid?
The IUPAC name of 2-(methyliminomethyl)butanoic acid (CID 57044485) is 2-(methyliminomethyl)butanoic acid.
What is the SMILES notation for 2-(methyliminomethyl)butanoic acid?
The canonical SMILES for 2-(methyliminomethyl)butanoic acid is CCC(/C=N/C)C(=O)O.
What is the InChIKey of 2-(methyliminomethyl)butanoic acid?
The InChIKey is KICNDNDUWXKPEF-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-5(4-7-2)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/b7-4+.
What are the key properties of 2-(methyliminomethyl)butanoic acid?
2-(methyliminomethyl)butanoic acid has a molecular weight of 129.16 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methyliminomethyl)butanoic acid is sourced from PubChem (CID 57044485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).