benzyl (2S)-3,3-dimethyl-2-({[2-(2H3)methyl(2H6)propan-2-yl]carbamoyl}amino)butanoate

• ChemBase ID: 163299
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: C([C@@H](C(=O)OCc1ccccc1)NC(=O)NC(C)(C)C)(C)(C)C
• Canonical SMILES: O=C([C@H](C(C)(C)C)NC(=O)NC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C18H28N2O3/c1-17(2,3)14(19-16(22)20-18(4,5)6)15(21)23-12-13-10-8-7-9-11-13/h7-11,14H,12H2,1-6H3,(H2,19,20,22)/t14-/m1/s1
• InChIKey: VFJNNOVHPJIYJK-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-3,3-dimethyl-2-({[2-(^2H₃)methyl(^2H₆)propan-2-yl]carbamoyl}amino)butanoate
• IUPAC Traditional name: benzyl (2S)-3,3-dimethyl-2-({[2-(^2H₃)methyl(^2H₆)propan-2-yl]carbamoyl}amino)butanoate
• Synonyms: (2S)-2-(tert-Butylaminocarbonylamino)-3,3-dimethylbutanoic-d9 Acid Benzyl Ester; N-[[(1,1-Dimethylethyl)amino]carbonyl]-3-methyl-L-valine-d9 Benzyl Ester; N-tert-Butylcarbamoyl-L-tert-leucine-d9 Benzyl Ester

Database IDs

• PubChem SID: 162257434
• PubChem CID: 71314376

CALCULATED PROPERTIES

• Acid pKa: 14.879165
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3200886
• LogD (pH = 7.4): 3.3200886
• Log P: 3.3200886
• Molar Refractivity: 90.0955 cm^3
• Polarizability: 35.5313 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B690787

Reagent in the preparation of therapeutic agents.