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2566-34-9 molecular structure
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2-methyl-2-(methylamino)propanoic acid

ChemBase ID: 104322
Molecular Formular: C5H11NO2
Molecular Mass: 117.14634
Monoisotopic Mass: 117.0789786
SMILES and InChIs

SMILES:
CNC(C)(C)C(=O)O
Canonical SMILES:
CNC(C(=O)O)(C)C
InChI:
InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)
InChIKey:
DLAMVQGYEVKIRE-UHFFFAOYSA-N

Cite this record

CBID:104322 http://www.chembase.cn/molecule-104322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-2-(methylamino)propanoic acid
IUPAC Traditional name
2-(methylamino)isobutyric acid
Synonyms
2,N-Dimethylalanine
2-(Methylamino)-2-methylpropionic acid
α-(Methylamino)isobutyric acid
α-(METHYLAMINO)ISOBUTYRIC ACID
CAS Number
2566-34-9
EC Number
219-898-2
MDL Number
MFCD00004191
Beilstein Number
1746984
PubChem SID
24896726
162092760
PubChem CID
75725

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 75725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2310338  H Acceptors
H Donor LogD (pH = 5.5) -2.1848838 
LogD (pH = 7.4) -2.1849868  Log P -2.1847591 
Molar Refractivity 29.9852 cm3 Polarizability 12.004493 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
Storage Condition
0°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% expand Show data source
≥97.0% (NT) expand Show data source
≥98% (titration) expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3NHC(CH3)2COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155464 external link
Purity: ≥95% May form slightly hazy solution in water.
Sigma Aldrich - M2383 external link
包装
1 g in poly bottle
250 mg in poly bottle
Biochem/physiol Actions
α-(Methylamino)isobutyric acid is a competitive inhibitor of the neutral amino acid transport A system.
Sigma Aldrich - 03566 external link
Other Notes
Sterically strongly hindered N-methyl amino acid. N-Boc-ylation1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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