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

• ChemBase ID: 813563
• Molecular Formular: C14H20BNO6
• Molecular Mass: 309.1227
• Monoisotopic Mass: 309.13836777
• SMILES: N([C@@H](Cc1ccc(cc1)B(O)O)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OB(c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C14H20BNO6/c1-14(2,3)22-13(19)16-11(12(17)18)8-9-4-6-10(7-5-9)15(20)21/h4-7,11,20-21H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: SGRRXMOSJYUMBY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(dihydroxyboranyl)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-[4-(dihydroxyboranyl)phenyl]propanoic acid
• Synonyms: 4-BORONO-N-[(1,1-DIMETHYLETHOXY)CARBONYL]-PHENYLALANINE

Database IDs

• CAS Number: 266999-35-3

CALCULATED PROPERTIES

• Acid pKa: 3.5422003
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.07653921
• LogD (pH = 7.4): -1.4470716
• Log P: 2.0312
• Molar Refractivity: 74.5348 cm^3
• Polarizability: 30.749922 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%