9H-fluoren-9-ylmethyl N-[(2S)-1-(1H-1,2,3-benzotriazol-1-yl)-3-[4-(tert-butoxy)phenyl]-1-oxopropan-2-yl]carbamate

• ChemBase ID: 64973
• Molecular Formular: C34H32N4O4
• Molecular Mass: 560.64228
• Monoisotopic Mass: 560.24235552
• SMILES: O(CC1c2c(cccc2)c2c1cccc2)C(=O)N[C@H](C(=O)n1nnc2c1cccc2)Cc1ccc(cc1)OC(C)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)n1nnc2c1cccc2)Cc1ccc(cc1)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C34H32N4O4/c1-34(2,3)42-23-18-16-22(17-19-23)20-30(32(39)38-31-15-9-8-14-29(31)36-37-38)35-33(40)41-21-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h4-19,28,30H,20-21H2,1-3H3,(H,35,40)/t30-/m0/s1
• InChIKey: CTIHIZJNLXMTHT-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-[(2S)-1-(1H-1,2,3-benzotriazol-1-yl)-3-[4-(tert-butoxy)phenyl]-1-oxopropan-2-yl]carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-[(2S)-1-(1,2,3-benzotriazol-1-yl)-3-[4-(tert-butoxy)phenyl]-1-oxopropan-2-yl]carbamate
• Synonyms: Fmoc-Tyr(tBu)-Bt

Database IDs

• CAS Number: 1126433-42-8
• MDL Number: MFCD11850165
• PubChem SID: 162030712
• PubChem CID: 25259797

CALCULATED PROPERTIES

• Acid pKa: 11.731288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.4423685
• LogD (pH = 7.4): 6.4423485
• Log P: 6.442369
• Molar Refractivity: 160.1496 cm^3
• Polarizability: 64.26309 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%