methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}propanoate

• ChemBase ID: 163321
• Molecular Formular: C21H35NO5Si
• Molecular Mass: 409.5918
• Monoisotopic Mass: 409.22844976
• SMILES: c1c(ccc(c1)C[C@@H](C(=O)OC)NC(=O)OC(C)(C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)O[Si](C(C)(C)C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H35NO5Si/c1-20(2,3)26-19(24)22-17(18(23)25-7)14-15-10-12-16(13-11-15)27-28(8,9)21(4,5)6/h10-13,17H,14H2,1-9H3,(H,22,24)/t17-/m0/s1
• InChIKey: BPHHRKYVWXIBMQ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}propanoate
• IUPAC Traditional name: methyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}propanoate
• Synonyms: N-[(1,1-Dimethylethoxy)carbonyl]-O-[(1,1-dimethylethyl)dimethylsilyl]-L-tyrosine Methyl Ester; O-tert-Butyldimethylsilyl-N-t-butoxycarbonyl-L-tyrosine, Methyl Ester

Database IDs

• CAS Number: 112196-57-3
• PubChem SID: 162257456
• PubChem CID: 10597663

CALCULATED PROPERTIES

• Acid pKa: 13.055377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.403
• LogD (pH = 7.4): 4.402999
• Log P: 4.403
• Molar Refractivity: 106.5874 cm^3
• Polarizability: 44.24032 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Colourless Oil