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

• ChemBase ID: 39104
• Molecular Formular: C30H25NO6
• Molecular Mass: 495.5226
• Monoisotopic Mass: 495.16818753
• SMILES: c1c(ccc(c1)Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)Oc1ccc(cc1)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H25NO6/c32-20-11-15-22(16-12-20)37-21-13-9-19(10-14-21)17-28(29(33)34)31-30(35)36-18-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-16,27-28,32H,17-18H2,(H,31,35)(H,33,34)/t28-/m0/s1
• InChIKey: LFDWCUHMDBIXPE-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid
• Synonyms: Fmoc-L-thyronine

Database IDs

• MDL Number: MFCD01861315
• PubChem SID: 161002411
• PubChem CID: 15700511

CALCULATED PROPERTIES

• Acid pKa: 3.4657712
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8737814
• LogD (pH = 7.4): 2.5108588
• Log P: 5.8983655
• Molar Refractivity: 137.4178 cm^3
• Polarizability: 54.520855 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false