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

• ChemBase ID: 64971
• Molecular Formular: C28H28N4O4
• Molecular Mass: 484.54632
• Monoisotopic Mass: 484.2110554
• SMILES: O(CC1c2c(cccc2)c2c1cccc2)C(=O)N[C@H](C(=O)n1nnc2c1cccc2)COC(C)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)n1nnc2c1cccc2)COC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H28N4O4/c1-28(2,3)36-17-24(26(33)32-25-15-9-8-14-23(25)30-31-32)29-27(34)35-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-15,22,24H,16-17H2,1-3H3,(H,29,34)/t24-/m0/s1
• InChIKey: BWYMWOBVSUAUNL-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1126433-40-6
• MDL Number: MFCD11850164
• PubChem SID: 162030710
• PubChem CID: 25260018

CALCULATED PROPERTIES

• Acid pKa: 9.117302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5398254
• LogD (pH = 7.4): 4.531688
• Log P: 4.5399303
• Molar Refractivity: 135.3623 cm^3
• Polarizability: 54.66239 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%