(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid

• ChemBase ID: 289830
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: O=C(O)[C@@H](NC(=O)OC(C)(C)C)Cc1c(C)cc(O)cc1C
• Canonical SMILES: OC(=O)[C@H](Cc1c(C)cc(cc1C)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO5/c1-9-6-11(18)7-10(2)12(9)8-13(14(19)20)17-15(21)22-16(3,4)5/h6-7,13,18H,8H2,1-5H3,(H,17,21)(H,19,20)/t13-/m0/s1
• InChIKey: QSKQZXRPUXGSLR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid
• Synonyms: (S)-2-((tert-Butoxycarbonyl)amino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid

Database IDs

• CAS Number: 99953-00-1
• PubChem SID: 180675361
• PubChem CID: 13656657

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.9487417
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7342142
• LogD (pH = 7.4): 0.10333091
• Log P: 3.29299
• Molar Refractivity: 82.0526 cm^3
• Polarizability: 31.654917 Å^3
• Polar Surface Area: 95.86 Å^2

PROPERTIES

Product Information

• Purity: 95+%