2-methyl-3-[methyl(propan-2-yl)amino]propanoic acid

• ChemBase ID: 308045
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(C(=O)O)(CN(C(C)C)C)C
• Canonical SMILES: OC(=O)C(CN(C(C)C)C)C
• InChI: InChI=1S/C8H17NO2/c1-6(2)9(4)5-7(3)8(10)11/h6-7H,5H2,1-4H3,(H,10,11)
• InChIKey: XKDVXLIOJSJJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[methyl(propan-2-yl)amino]propanoic acid
• IUPAC Traditional name: 3-[isopropyl(methyl)amino]-2-methylpropanoic acid
• Synonyms: 3-[isopropyl(methyl)amino]-2-methylpropanoic acid

Database IDs

• CAS Number: 1119449-49-8
• MDL Number: MFCD09971247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5219052
• LogD (pH = 7.4): -1.5092447
• Log P: -1.5091939
• Molar Refractivity: 44.514 cm^3
• Polarizability: 17.506392 Å^3
• Polar Surface Area: 40.54 Å^2