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

• ChemBase ID: 236232
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: C(=O)([C@H](C(C)(C)C)N)OCC.Cl
• Canonical SMILES: CCOC(=O)[C@H](C(C)(C)C)N.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c1-5-11-7(10)6(9)8(2,3)4;/h6H,5,9H2,1-4H3;1H/t6-;/m1./s1
• InChIKey: JSLXQBBNYLYHHV-FYZOBXCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-3,3-dimethylbutanoate hydrochloride
• IUPAC Traditional name: ethyl (2S)-2-amino-3,3-dimethylbutanoate hydrochloride
• Synonyms: ethyl (2S)-2-amino-3,3-dimethylbutanoate hydrochloride

Database IDs

• MDL Number: MFCD22196538
• PubChem SID: 164292142
• PubChem CID: 71755664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50266683
• LogD (pH = 7.4): 0.97593784
• Log P: 1.1894867
• Molar Refractivity: 43.4087 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.417

Product Information

• Purity: 95%