2-amino-2-methylpropanoic acid

• ChemBase ID: 135515
• Molecular Formular: C4H9NO2
• Molecular Mass: 104.1131689
• Monoisotopic Mass: 104.06036343
• SMILES: CC(C)(C(=O)O)[15NH2]
• Canonical SMILES: OC(=O)C([15NH2])(C)C
• InChI: InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)/i5+1
• InChIKey: FUOOLUPWFVMBKG-HOSYLAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methylpropanoic acid
• IUPAC Traditional name: α-aminoisobutyric acid
• Synonyms: 2-Aminoisobutyric-15N acid

Database IDs

• MDL Number: MFCD00142861
• PubChem SID: 162229789
• PubChem CID: 12682761

CALCULATED PROPERTIES

• Acid pKa: 2.577008
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.408456
• LogD (pH = 7.4): -2.4099686
• Log P: -2.4082153
• Molar Refractivity: 25.2106 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 104.10 by atom % calculation
• Linear Formula: H215NC(CH3)2COOH

DETAILS

Sigma Aldrich - 684244

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.