ethyl (2S)-2-amino-4-phenylbutanoate hydrochloride

• ChemBase ID: 796624
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: Cl.C(=O)([C@H](CCc1ccccc1)N)OCC
• Canonical SMILES: CCOC(=O)[C@H](CCc1ccccc1)N.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3;1H/t11-;/m0./s1
• InChIKey: PTFKZMFFSIYCOV-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-4-phenylbutanoate hydrochloride
• IUPAC Traditional name: ethyl (2S)-2-amino-4-phenylbutanoate hydrochloride
• Synonyms: Ethyl (S)-2-AMino-4-phenylbutanoate hydrochloride

Database IDs

• CAS Number: 90891-21-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.300191
• LogD (pH = 7.4): 1.7974918
• Log P: 2.0248857
• Molar Refractivity: 59.235 cm^3
• Polarizability: 23.668816 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%