(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid

• ChemBase ID: 39101
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: c1(cc(c(c(c1)C)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c(C)cc(cc1C)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H25NO5/c1-15-11-17(28)12-16(2)22(15)13-24(25(29)30)27-26(31)32-14-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-12,23-24,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/t24-/m0/s1
• InChIKey: RHSSAHKTHNKPGU-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid
• Synonyms: Fmoc-L-(2,6-di-Me)Tyr-OH

Database IDs

• MDL Number: MFCD01860305
• PubChem SID: 161002408
• PubChem CID: 21106160

CALCULATED PROPERTIES

• Acid pKa: 3.7878244
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.710941
• LogD (pH = 7.4): 2.1550584
• Log P: 5.424921
• Molar Refractivity: 121.2594 cm^3
• Polarizability: 47.72273 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false