(2S)-3-(4-ethoxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 39107
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OCC
• Canonical SMILES: CCOc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H25NO5/c1-2-31-18-13-11-17(12-14-18)15-24(25(28)29)27-26(30)32-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-14,23-24H,2,15-16H2,1H3,(H,27,30)(H,28,29)/t24-/m0/s1
• InChIKey: XUKUVROJKPSLLU-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-ethoxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(4-ethoxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-O-ethyl-L-tyrosine

Database IDs

• CAS Number: 119894-20-1
• MDL Number: MFCD02094093
• PubChem SID: 161002414
• PubChem CID: 46737411

CALCULATED PROPERTIES

• Acid pKa: 3.6292453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0336425
• LogD (pH = 7.4): 1.568171
• Log P: 4.90078
• Molar Refractivity: 120.4079 cm^3
• Polarizability: 47.950203 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false