(2S)-2-amino-N-(2-methoxyethyl)-3-phenylpropanamide hydrochloride

• ChemBase ID: 242286
• Molecular Formular: C12H19ClN2O2
• Molecular Mass: 258.74446
• Monoisotopic Mass: 258.11350554
• SMILES: C(=O)([C@H](Cc1ccccc1)N)NCCOC.Cl
• Canonical SMILES: COCCNC(=O)[C@H](Cc1ccccc1)N.Cl
• InChI: InChI=1S/C12H18N2O2.ClH/c1-16-8-7-14-12(15)11(13)9-10-5-3-2-4-6-10;/h2-6,11H,7-9,13H2,1H3,(H,14,15);1H/t11-;/m0./s1
• InChIKey: GTEUMHZLRVPGNI-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-(2-methoxyethyl)-3-phenylpropanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-N-(2-methoxyethyl)-3-phenylpropanamide hydrochloride
• Synonyms: (2S)-2-amino-N-(2-methoxyethyl)-3-phenylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD22566015
• PubChem SID: 164298196
• PubChem CID: 71756979

CALCULATED PROPERTIES

• Acid pKa: 15.639178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9496558
• LogD (pH = 7.4): -0.25588387
• Log P: 0.447373
• Molar Refractivity: 62.8787 cm^3
• Polarizability: 24.80176 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.558

Product Information

• Purity: 95%