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

• ChemBase ID: 298257
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: C[C@@H]([C@H](CO)NC(=O)OCC1c2ccccc2c2c1cccc2)OC(C)(C)C
• Canonical SMILES: OC[C@@H]([C@@H](OC(C)(C)C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H29NO4/c1-15(28-23(2,3)4)21(13-25)24-22(26)27-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,15,20-21,25H,13-14H2,1-4H3,(H,24,26)/t15-,21-/m0/s1
• InChIKey: LBVPBNDGSCZOTB-BTYIYWSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-[(2S,3S)-3-(tert-butoxy)-1-hydroxybutan-2-yl]carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-[(2S,3S)-3-(tert-butoxy)-1-hydroxybutan-2-yl]carbamate
• Synonyms: N-Fmoc-Thr(tBu)-ol; N-Fmoc-O-tert-butyl-D-threoninol; (2S,3S)-2-(Fmoc-amino)-3-tert-butoxy-1-butanol; (2S,3S)-2-(Fmoc-氨基)-3-叔丁氧基-1-丁醇

Database IDs

• MDL Number: MFCD02094129
• PubChem SID: 180683788
• PubChem CID: 51385410

CALCULATED PROPERTIES

• Acid pKa: 14.060785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7917938
• LogD (pH = 7.4): 3.7917936
• Log P: 3.7917938
• Molar Refractivity: 109.229 cm^3
• Polarizability: 44.015274 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%