methyl (2S)-2-amino-3,3-dimethylbutanoate hydrochloride

• ChemBase ID: 69785
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)([C@@H](N)C(C)(C)C)OC.Cl
• Canonical SMILES: COC(=O)[C@H](C(C)(C)C)N.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-7(2,3)5(8)6(9)10-4;/h5H,8H2,1-4H3;1H/t5-;/m1./s1
• InChIKey: HRTQWUHFSXVRPY-NUBCRITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3,3-dimethylbutanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3,3-dimethylbutanoate hydrochloride
• Synonyms: L-tert-Leucine methyl ester hydrochloride; L-tert-Leucine methyl ester hydrochloride; L--叔亮氨酸甲酯 盐酸盐

Database IDs

• CAS Number: 63038-27-7
• MDL Number: MFCD00040604
• Beilstein Number: 4879785
• PubChem SID: 24882179; 162035510
• PubChem CID: 16217630

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.85978395
• LogD (pH = 7.4): 0.6190016
• Log P: 0.8326788
• Molar Refractivity: 38.6601 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +17.5±1°, c = 1% in methanol

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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (AT); 95+%; 97%
• Linear Formula: (CH3)3CCH(NH2)CO2CH3 · HCl

DETAILS

Sigma Aldrich - 61891

Packaging
1 g in glass bottle