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

• ChemBase ID: 247598
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: C(=O)([C@H](C(C)(C)C)N)OCc1ccccc1.Cl
• Canonical SMILES: N[C@@H](C(C)(C)C)C(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-13(2,3)11(14)12(15)16-9-10-7-5-4-6-8-10;/h4-8,11H,9,14H2,1-3H3;1H/t11-;/m1./s1
• InChIKey: DAMFALAMZHMNIN-RFVHGSKJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303508
• PubChem CID: 71758258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8653578
• LogD (pH = 7.4): 2.3437521
• Log P: 2.557152
• Molar Refractivity: 63.2727 cm^3
• Polarizability: 25.508543 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.599

Product Information

• Purity: 95%