2-amino-2-(2H3)methyl(2H3)propanoic acid

• ChemBase ID: 173236
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: C(N)(C)(C)C(=O)O
• Canonical SMILES: OC(=O)C(N)(C)C
• InChI: InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
• InChIKey: FUOOLUPWFVMBKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(^2H₃)methyl(^2H₃)propanoic acid
• IUPAC Traditional name: 2-amino-2-(^2H₃)methyl(^2H₃)propanoic acid
• Synonyms: 2,2-Dimethylglycine-d6 Hydrochloride; 2-Amino-2-methylpropanoic-d6 Acid Hydrochloride; 2-Amino-2-methylpropionic-d6 Acid Hydrochloride; 2-Aminoisobutyric Acid-d6 Hydrochloride; α,α-Dimethylglycine-d6 Hydrochloride; α-Methylalanine-d6 Hydrochloride; 2-Methylalanine-d6 Hydrochloride

Database IDs

• CAS Number: 50348-93-1
• PubChem SID: 164229146
• PubChem CID: 71750171

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

DETAILS

Toronto Research Chemicals - M276572

A labelled alanine derivative.