3-methyl-2-(methylamino)butanoic acid

• ChemBase ID: 104367
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: CNC(C(C)C)C(=O)O
• Canonical SMILES: CNC(C(=O)O)C(C)C
• InChI: InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)
• InChIKey: AKCRVYNORCOYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(methylamino)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(methylamino)butanoic acid
• Synonyms: N-Methyl-DL-valine; N-METHYL-DL-VALINE

Database IDs

• CAS Number: 2566-32-7
• MDL Number: MFCD00069559
• PubChem SID: 162091529; 24897329
• PubChem CID: 4378

CALCULATED PROPERTIES

• Acid pKa: 2.3466575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.730237
• LogD (pH = 7.4): -1.7301812
• Log P: -1.7300676
• Molar Refractivity: 34.2675 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

MP Biomedicals - 02155703

Crystalline

Sigma Aldrich - M9377

Biochem/physiol Actions
N-Methyl-DL-valine is derivative of DL-valine.