hexyl (2S)-2-amino-3-phenylpropanoate hydrochloride

• ChemBase ID: 240270
• Molecular Formular: C15H24ClNO2
• Molecular Mass: 285.80956
• Monoisotopic Mass: 285.14955669
• SMILES: C(=O)([C@H](Cc1ccccc1)N)OCCCCCC.Cl
• Canonical SMILES: CCCCCCOC(=O)[C@H](Cc1ccccc1)N.Cl
• InChI: InChI=1S/C15H23NO2.ClH/c1-2-3-4-8-11-18-15(17)14(16)12-13-9-6-5-7-10-13;/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3;1H/t14-;/m0./s1
• InChIKey: IMWSECDMWQOVHK-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl (2S)-2-amino-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: hexyl (2S)-2-amino-3-phenylpropanoate hydrochloride
• Synonyms: hexyl (2S)-2-amino-3-phenylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD22392099
• PubChem SID: 164296180
• PubChem CID: 70541324

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.967591
• LogD (pH = 7.4): 3.3005776
• Log P: 3.4365454
• Molar Refractivity: 72.961 cm^3
• Polarizability: 29.201109 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.624

Product Information

• Purity: 95%