(2S)-2-amino-3-phenyl-N-(pyridin-2-ylmethyl)propanamide dihydrochloride

• ChemBase ID: 244005
• Molecular Formular: C15H19Cl2N3O
• Molecular Mass: 328.23686
• Monoisotopic Mass: 327.0905176
• SMILES: C(=O)(NCc1ncccc1)[C@H](Cc1ccccc1)N.Cl.Cl
• Canonical SMILES: O=C([C@H](Cc1ccccc1)N)NCc1ccccn1.Cl.Cl
• InChI: InChI=1S/C15H17N3O.2ClH/c16-14(10-12-6-2-1-3-7-12)15(19)18-11-13-8-4-5-9-17-13;;/h1-9,14H,10-11,16H2,(H,18,19);2*1H/t14-;;/m0../s1
• InChIKey: DGZYYMMLPMYMTB-UTLKBRERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-phenyl-N-(pyridin-2-ylmethyl)propanamide dihydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-phenyl-N-(pyridin-2-ylmethyl)propanamide dihydrochloride
• Synonyms: (2S)-2-amino-3-phenyl-N-(pyridin-2-ylmethyl)propanamide dihydrochloride

Database IDs

• MDL Number: MFCD22628423
• PubChem SID: 164299915
• PubChem CID: 71757390

CALCULATED PROPERTIES

• Acid pKa: 13.69802
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3321201
• LogD (pH = 7.4): 0.3794066
• Log P: 1.0826211
• Molar Refractivity: 73.7687 cm^3
• Polarizability: 29.129042 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.506

Product Information

• Purity: 95%