methyl (2S)-2-(benzylamino)-4-methylpentanoate

• ChemBase ID: 801342
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: C(=O)([C@H](CC(C)C)NCc1ccccc1)OC
• Canonical SMILES: COC(=O)[C@H](CC(C)C)NCc1ccccc1
• InChI: InChI=1S/C14H21NO2/c1-11(2)9-13(14(16)17-3)15-10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3/t13-/m0/s1
• InChIKey: LITWZVHRFAQHQA-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(benzylamino)-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-(benzylamino)-4-methylpentanoate
• Synonyms: METHYL (2S)-2-(BENZYLAMINO)-4-METHYLPENTANOATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1665792
• LogD (pH = 7.4): 2.9492712
• Log P: 2.9783463
• Molar Refractivity: 68.3272 cm^3
• Polarizability: 27.354671 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%