benzyl (2S)-2-amino-4-methylpentanoate hydrochloride

• ChemBase ID: 274612
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: C(=O)([C@H](CC(C)C)N)OCc1ccccc1.Cl
• Canonical SMILES: N[C@H](C(=O)OCc1ccccc1)CC(C)C.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11;/h3-7,10,12H,8-9,14H2,1-2H3;1H/t12-;/m0./s1
• InChIKey: HCYLOEGSAOVRIT-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-amino-4-methylpentanoate hydrochloride
• IUPAC Traditional name: benzyl (2S)-2-amino-4-methylpentanoate hydrochloride
• Synonyms: benzyl (2S)-2-amino-4-methylpentanoate hydrochloride

Database IDs

• MDL Number: MFCD00034855
• PubChem SID: 164330522
• PubChem CID: 12928659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6802403
• LogD (pH = 7.4): 2.2500298
• Log P: 2.545766
• Molar Refractivity: 63.5526 cm^3
• Polarizability: 25.508543 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.729

Product Information

• Purity: 95%