2-amino-3,3-dimethylbutanoic acid

• ChemBase ID: 69788
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(=O)(C(N)C(C)(C)C)O
• Canonical SMILES: NC(C(C)(C)C)C(=O)O
• InChI: InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)
• InChIKey: NPDBDJFLKKQMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3-dimethylbutanoic acid
• IUPAC Traditional name: 2-amino-3,3-dimethylbutanoic acid
• Synonyms: (±)-2-Amino-3,3-dimethylbutyric acid; DL-α-tert-Butylglycine; DL-tert-Leucine; L-tert-Leucine; 2-amino-3,3-dimethylbutanoic acid; DL-tert-Leucine; (±)-2-氨基-3,3-二甲基丁酸; DL-α--叔丁基甘氨酸; DL-叔亮氨酸

Database IDs

• CAS Number: 20859-02-3; 33105-81-6
• MDL Number: MFCD00065933; MFCD00064218
• Beilstein Number: 1721823
• PubChem SID: 162035513; 24874861; 24860035
• PubChem CID: 306131

CALCULATED PROPERTIES

• Acid pKa: 2.7936387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5744301
• LogD (pH = 7.4): -1.5785921
• Log P: -1.5740803
• Molar Refractivity: 33.891 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless
• Melting Point: >300 °C(lit.)
• Hydrophobicity(logP): -1.887

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (NT); 95%; 95+%; 98%
• Grade: puriss.
• Ignition Residue: ≤0.05%
• Linear Formula: (CH3)3CCH(NH2)COOH

DETAILS

Sigma Aldrich - 332178

Packaging
500 mg in glass bottle