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

• ChemBase ID: 152772
• Molecular Formular: C37H31NO5
• Molecular Mass: 569.64574
• Monoisotopic Mass: 569.2202231
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)OC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C37H31NO5/c39-35(40)34(38-36(41)42-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-43-37(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,38,41)(H,39,40)/t34-/m0/s1
• InChIKey: UCARTONYOJORBQ-UMSFTDKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(triphenylmethoxy)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(triphenylmethoxy)propanoic acid
• Synonyms: Fmoc-Ser(Trt)-OH; Fmoc-O-trityl-L-serine; Fmoc-Ser(Trt)-OH; Fmoc-O-三苯甲基-L-丝氨酸

Database IDs

• CAS Number: 111061-56-4
• MDL Number: MFCD00153364
• Beilstein Number: 5684859
• PubChem SID: 162246915; 24871154
• PubChem CID: 11519790

CALCULATED PROPERTIES

• Acid pKa: 3.8253267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.120751
• LogD (pH = 7.4): 4.54792
• Log P: 7.7984886
• Molar Refractivity: 165.9222 cm^3
• Polarizability: 65.33692 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 200-210 °C (dec.)
• Optical Rotation: [α]20/D +8.0±1°, c = 1% in DMF

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: ≥98.0%; 95+%
• Empirical Formula (Hill Notation): C37H31NO5

DETAILS

Sigma Aldrich - 47563

Packaging
5 g in poly bottle