4-methyl-2-(methylamino)pentanoic acid

• ChemBase ID: 133702
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: CC(C)CC(C(=O)O)NC
• Canonical SMILES: CNC(C(=O)O)CC(C)C
• InChI: InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)
• InChIKey: XJODGRWDFZVTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(methylamino)pentanoic acid
• IUPAC Traditional name: N-methylleucine
• Synonyms: N-Methyl-DL-leucine

Database IDs

• CAS Number: 2566-33-8
• MDL Number: MFCD00037758
• PubChem SID: 162227979
• PubChem CID: 567743

CALCULATED PROPERTIES

• Acid pKa: 2.4177327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3635913
• LogD (pH = 7.4): -1.3635553
• Log P: -1.3633945
• Molar Refractivity: 38.9455 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3