2-methyl-2-(methylamino)propanoic acid

• ChemBase ID: 104322
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 2566-34-9
• EC Number: 219-898-2
• MDL Number: MFCD00004191
• Beilstein Number: 1746984
• PubChem SID: 24896726; 162092760
• PubChem CID: 75725

CALCULATED PROPERTIES

• Acid pKa: 2.2310338
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1848838
• LogD (pH = 7.4): -2.1849868
• Log P: -2.1847591
• Molar Refractivity: 29.9852 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%; ≥97.0% (NT); ≥98% (titration)
• Grade: purum
• Linear Formula: CH3NHC(CH3)2COOH

DETAILS

MP Biomedicals - 02155464

Purity: ≥95% May form slightly hazy solution in water.

Sigma Aldrich - M2383

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

Other Notes
Sterically strongly hindered N-methyl amino acid. N-Boc-ylation1