2-(4-methylphenyl)-2-oxoethyl (2S,3R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxybutanoate

• ChemBase ID: 169341
• Molecular Formular: C28H27NO6
• Molecular Mass: 473.51708
• Monoisotopic Mass: 473.18383759
• SMILES: [C@@H]([C@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)OCC(=O)c1ccc(cc1)C)(O)C
• Canonical SMILES: O=C(N[C@H](C(=O)OCC(=O)c1ccc(cc1)C)[C@H](O)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H27NO6/c1-17-11-13-19(14-12-17)25(31)16-34-27(32)26(18(2)30)29-28(33)35-15-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,18,24,26,30H,15-16H2,1-2H3,(H,29,33)/t18-,26+/m1/s1
• InChIKey: QJBLYOOJCOXBFF-DWXRJYCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-2-oxoethyl (2S,3R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxybutanoate
• IUPAC Traditional name: 2-(4-methylphenyl)-2-oxoethyl (2S,3R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxybutanoate
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)threonine (2-Tolyl-2-oxo-ethyl)ester; N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-threonine 2-(4-Methylphenyl)-2-oxoethyl Ester; N-Fmoc-L-threonine (2-Tolyl-2-oxo-ethyl)ester

Database IDs

• CAS Number: 1356841-91-2
• PubChem SID: 162263473
• PubChem CID: 71316916

CALCULATED PROPERTIES

• Acid pKa: 12.989651
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.30652
• LogD (pH = 7.4): 4.306519
• Log P: 4.30652
• Molar Refractivity: 130.2516 cm^3
• Polarizability: 51.80329 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - F676020

Intermediate in the production of T Epitope, Threonyl