3-[2-(tert-butylamino)acetyl]-5-[(2,2-dimethylpropanoyl)oxy]phenyl 2,2-dimethylpropanoate hydrochloride

• ChemBase ID: 163201
• Molecular Formular: C22H34ClNO5
• Molecular Mass: 427.96206
• Monoisotopic Mass: 427.21255087
• SMILES: c1(cc(cc(c1)C(=O)CNC(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C.Cl
• Canonical SMILES: O=C(c1cc(cc(c1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)CNC(C)(C)C.Cl
• InChI: InChI=1S/C22H33NO5.ClH/c1-20(2,3)18(25)27-15-10-14(17(24)13-23-22(7,8)9)11-16(12-15)28-19(26)21(4,5)6;/h10-12,23H,13H2,1-9H3;1H
• InChIKey: KMUOMZLGDDYHFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(tert-butylamino)acetyl]-5-[(2,2-dimethylpropanoyl)oxy]phenyl 2,2-dimethylpropanoate hydrochloride
• IUPAC Traditional name: 3-[2-(tert-butylamino)acetyl]-5-[(2,2-dimethylpropanoyl)oxy]phenyl 2,2-dimethylpropanoate hydrochloride
• Synonyms: 2,2-Dimethyl-propanoic Acid 5-[[(1,1-Dimethylethyl)amino]acetyl]-1,3-phenylene Ester Hydrochloride; 2-tert-Butylamino-3',5'-dipivaloxyacetophenone, Hydrochloride Salt

Database IDs

• CAS Number: 406919-51-5
• PubChem SID: 162257336
• PubChem CID: 46783714

CALCULATED PROPERTIES

• Acid pKa: 17.68779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4488263
• LogD (pH = 7.4): 4.182785
• Log P: 4.9068985
• Molar Refractivity: 108.0703 cm^3
• Polarizability: 42.860386 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 223°C dec.