3-(methylamino)butanoic acid

C5H11NO2 — CID 12991520

IUPAC3-(methylamino)butanoic acid
SMILESCNC(C)CC(=O)O
InChIInChI=1S/C5H11NO2/c1-4(6-2)3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)
InChIKeyVWQSQYOPIHNGBY-UHFFFAOYSA-N
MW117.15 g/mol
LogP0.07
Rot. Bonds3

About 3-(methylamino)butanoic acid

3-(methylamino)butanoic acid (PubChem CID 12991520) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is 3-(methylamino)butanoic acid.

Molecular Properties

Compound Name3-(methylamino)butanoic acid
PubChem CID12991520
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name3-(methylamino)butanoic acid
SMILESCNC(C)CC(=O)O
InChIInChI=1S/C5H11NO2/c1-4(6-2)3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)
InChIKeyVWQSQYOPIHNGBY-UHFFFAOYSA-N
XLogP0.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Beta-Aminobutyric Acid
CID 10932
N-methyl-beta-alanine
CID 75891
(S)-3-Aminobutyric acid
CID 2761506
(R)-3-aminobutanoic acid
CID 5706670
3-(Dimethylamino)butanoic acid
CID 21935982
2-Methyl-3-(methylamino)propanoic acid
CID 18404486
3-(N-methylamino)glutaric acid
CID 17903761
(s)-3-Aminobutanoic acid hydrochloride
CID 2761505
3-((Propan-2-yl)amino)propanoic acid hydrochloride
CID 17567358
(3R)-3-(dimethylamino)butanoic acid
CID 22803722
(R)-3-Aminobutanoic acid hydrochloride
CID 22982782
3-(Methylamino)propanoic acid hydrochloride
CID 45791941

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)butanoic acid?
The IUPAC name of 3-(methylamino)butanoic acid (CID 12991520) is 3-(methylamino)butanoic acid.
What is the SMILES notation for 3-(methylamino)butanoic acid?
The canonical SMILES for 3-(methylamino)butanoic acid is CNC(C)CC(=O)O.
What is the InChIKey of 3-(methylamino)butanoic acid?
The InChIKey is VWQSQYOPIHNGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2/c1-4(6-2)3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8).
What are the key properties of 3-(methylamino)butanoic acid?
3-(methylamino)butanoic acid has a molecular weight of 117.15 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)butanoic acid is sourced from PubChem (CID 12991520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).