methyl (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 796844
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: C(=O)([C@H](Cc1ccc(cc1)O)NC(=O)OCC1c2ccccc2c2ccccc12)OC
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO5/c1-30-24(28)23(14-16-10-12-17(27)13-11-16)26-25(29)31-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23,27H,14-15H2,1H3,(H,26,29)/t23-/m0/s1
• InChIKey: NWIXWDJMIUGINH-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate
• Synonyms: (S)-Methyl 2-((((9H-fluoren-9-yl)Methoxy)carbonyl)aMino)-3-(4-hydroxyphenyl)propanoate

Database IDs

• CAS Number: 82911-79-3

CALCULATED PROPERTIES

• Acid pKa: 9.503861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5439296
• LogD (pH = 7.4): 4.5405865
• Log P: 4.543972
• Molar Refractivity: 115.9461 cm^3
• Polarizability: 46.291485 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%