methyl (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 173401
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: C(=O)(C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)OC
• Canonical SMILES: COC(=O)C[C@H](c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-12(10-13(17)19-4)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,16,18)/t12-/m1/s1
• InChIKey: OCQYRBSHPIUCTQ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: methyl (3R)-3-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate
• Synonyms: (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-benzenepropanoic Acid Methyl Ester; Methyl (3S)-3-Boc-amino-3-phenylpropionate

Database IDs

• CAS Number: 190189-97-0
• PubChem SID: 164229311
• PubChem CID: 15275636

CALCULATED PROPERTIES

• Acid pKa: 14.084206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5117688
• LogD (pH = 7.4): 2.5117688
• Log P: 2.5117688
• Molar Refractivity: 74.6277 cm^3
• Polarizability: 29.579212 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid