2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-phenylpropanamide hydrochloride

• ChemBase ID: 49624
• Molecular Formular: C13H21ClN2O2
• Molecular Mass: 272.77104
• Monoisotopic Mass: 272.1291556
• SMILES: C(=O)(NC(CO)(C)C)C(Cc1ccccc1)N.Cl
• Canonical SMILES: OCC(NC(=O)C(Cc1ccccc1)N)(C)C.Cl
• InChI: InChI=1S/C13H20N2O2.ClH/c1-13(2,9-16)15-12(17)11(14)8-10-6-4-3-5-7-10;/h3-7,11,16H,8-9,14H2,1-2H3,(H,15,17);1H
• InChIKey: BVBXQFXOXWORGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-phenylpropanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-phenylpropanamide hydrochloride
• Synonyms: 2-Amino-N-(2-hydroxy-1,1-dimethylethyl)-3-phenylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562585
• PubChem SID: 162054387
• PubChem CID: 53409054

CALCULATED PROPERTIES

• Acid pKa: 14.065494
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8951808
• LogD (pH = 7.4): -0.2013909
• Log P: 0.5013982
• Molar Refractivity: 67.1845 cm^3
• Polarizability: 26.57083 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false