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

• ChemBase ID: 69368
• Molecular Formular: C28H29NO5
• Molecular Mass: 459.53356
• Monoisotopic Mass: 459.20457303
• SMILES: C(=O)([C@@H](Cc1ccc(cc1)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H29NO5/c1-28(2,3)34-19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m1/s1
• InChIKey: JAUKCFULLJFBFN-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-[4-(tert-butoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-[4-(tert-butoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-O-tert-butyl-D-tyrosine; Fmoc-D-Tyr(tBu)-OH; Fmoc-D-Tyr(tBu)-OH; Fmoc-O-叔丁基-D-酪氨酸

Database IDs

• CAS Number: 118488-18-9
• MDL Number: MFCD00065684
• Beilstein Number: 6691868
• PubChem SID: 24870883; 162035094
• PubChem CID: 12968135

CALCULATED PROPERTIES

• Acid pKa: 3.5051215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6111815
• LogD (pH = 7.4): 2.2240822
• Log P: 5.597932
• Molar Refractivity: 129.4649 cm^3
• Polarizability: 51.636787 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C28H29NO5

DETAILS

Sigma Aldrich - 47319

Packaging
1 g in poly bottle