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

• ChemBase ID: 152172
• Molecular Formular: C26H26NO8P
• Molecular Mass: 511.460301
• Monoisotopic Mass: 511.13960343
• SMILES: COP(=O)(OC)Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: COP(=O)(Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OC
• InChI: InChI=1S/C26H26NO8P/c1-32-36(31,33-2)35-18-13-11-17(12-14-18)15-24(25(28)29)27-26(30)34-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-14,23-24H,15-16H2,1-2H3,(H,27,30)(H,28,29)/t24-/m0/s1
• InChIKey: ZQHCDMSMVMNCER-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{4-[(dimethoxyphosphoryl)oxy]phenyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-{4-[(dimethoxyphosphoryl)oxy]phenyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-O-(dimethylphospho)-L-tyrosine; Fmoc-Tyr(PO3Me2)-OH; Fmoc-O-(二甲基磷酸基)-L-酪氨酸

Database IDs

• CAS Number: 127633-36-7
• MDL Number: MFCD00133599
• Beilstein Number: 4620821
• PubChem SID: 162246317; 24871098
• PubChem CID: 9983850

CALCULATED PROPERTIES

• Acid pKa: 3.4493506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.459823
• LogD (pH = 7.4): 1.1102314
• Log P: 4.5001345
• Molar Refractivity: 131.0145 cm^3
• Polarizability: 52.63421 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0%
• Empirical Formula (Hill Notation): C26H26NO8P

DETAILS

Sigma Aldrich - 47523

Packaging
1 g in poly tube