(2R)-3-{[(tert-butoxy)carbonyl]amino}-2-[(2-hydroxyphenyl)methyl]propanoic acid

• ChemBase ID: 809873
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: C(=O)([C@H](Cc1c(cccc1)O)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@H](C(=O)O)Cc1ccccc1O
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-9-11(13(18)19)8-10-6-4-5-7-12(10)17/h4-7,11,17H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m1/s1
• InChIKey: PKOUTHAMVDTDRV-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-{[(tert-butoxy)carbonyl]amino}-2-[(2-hydroxyphenyl)methyl]propanoic acid
• IUPAC Traditional name: (2R)-3-[(tert-butoxycarbonyl)amino]-2-[(2-hydroxyphenyl)methyl]propanoic acid
• Synonyms: (R)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(2-HYDROXY-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.253669
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1313424
• LogD (pH = 7.4): -0.6013965
• Log P: 2.3994281
• Molar Refractivity: 76.8272 cm^3
• Polarizability: 29.971746 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%