9H-fluoren-9-ylmethyl N-[(2S,3R)-1-(1H-1,2,3-benzotriazol-1-yl)-3-(tert-butoxy)-1-oxobutan-2-yl]carbamate

• ChemBase ID: 64863
• Molecular Formular: C29H30N4O4
• Molecular Mass: 498.5729
• Monoisotopic Mass: 498.22670546
• SMILES: [C@@H](C(=O)n1nnc2c1cccc2)([C@H](OC(C)(C)C)C)NC(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)n1nnc2c1cccc2)[C@H](OC(C)(C)C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H30N4O4/c1-18(37-29(2,3)4)26(27(34)33-25-16-10-9-15-24(25)31-32-33)30-28(35)36-17-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h5-16,18,23,26H,17H2,1-4H3,(H,30,35)/t18-,26+/m1/s1
• InChIKey: YEVGPNGFTGWMMU-DWXRJYCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-(1H-1,2,3-benzotriazol-1-yl)-3-(tert-butoxy)-1-oxobutan-2-yl]carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-(1,2,3-benzotriazol-1-yl)-3-(tert-butoxy)-1-oxobutan-2-yl]carbamate
• Synonyms: Fmoc-Thr(tBu)-Bt

Database IDs

• CAS Number: 1126433-39-3
• MDL Number: MFCD12912214
• PubChem SID: 162030602
• PubChem CID: 39846473

CALCULATED PROPERTIES

• Acid pKa: 8.846953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.95631
• LogD (pH = 7.4): 4.9412694
• Log P: 4.9565053
• Molar Refractivity: 139.7811 cm^3
• Polarizability: 56.506805 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%