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

• ChemBase ID: 39108
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC
• Canonical SMILES: COc1ccc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO5/c1-30-17-12-10-16(11-13-17)14-23(24(27)28)26-25(29)31-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m1/s1
• InChIKey: JYQODLWFOPCSCS-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-methoxyphenyl)propanoic acid
• Synonyms: Fmoc-O-methyl-D-tyrosine

Database IDs

• CAS Number: 201335-88-8
• MDL Number: MFCD00237393
• PubChem SID: 161002415
• PubChem CID: 7019819

CALCULATED PROPERTIES

• Acid pKa: 3.698088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7433183
• LogD (pH = 7.4): 1.2377294
• Log P: 4.543972
• Molar Refractivity: 115.6593 cm^3
• Polarizability: 46.107304 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false