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

• ChemBase ID: 308266
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(C(=O)O)CN(C(C)C)C
• Canonical SMILES: CC(N(CCC(=O)O)C)C
• InChI: InChI=1S/C7H15NO2/c1-6(2)8(3)5-4-7(9)10/h6H,4-5H2,1-3H3,(H,9,10)
• InChIKey: ZOGOTIIKBRFGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 244190-31-6
• MDL Number: MFCD09971293

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0640197
• LogD (pH = 7.4): -2.0520246
• Log P: -2.0517123
• Molar Refractivity: 39.9395 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 40.54 Å^2