(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(4-hydroxyphenyl)methyl]propanoic acid

• ChemBase ID: 809885
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: C(=O)([C@@H](Cc1ccc(cc1)O)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-9-11(13(18)19)8-10-4-6-12(17)7-5-10/h4-7,11,17H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1
• InChIKey: WOCXBQCASNXFLJ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(4-hydroxyphenyl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-[(tert-butoxycarbonyl)amino]-2-[(4-hydroxyphenyl)methyl]propanoic acid
• Synonyms: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(4-HYDROXY-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.2523503
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1301161
• LogD (pH = 7.4): -0.6011051
• Log P: 2.3994281
• Molar Refractivity: 76.8272 cm^3
• Polarizability: 29.971601 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%