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

• ChemBase ID: 64860
• Molecular Formular: C26H24N4O3
• Molecular Mass: 440.49376
• Monoisotopic Mass: 440.18484065
• SMILES: [C@@H](C(=O)n1nnc2c1cccc2)(C(C)C)NC(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)n1nnc2c1cccc2)C(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H24N4O3/c1-16(2)24(25(31)30-23-14-8-7-13-22(23)28-29-30)27-26(32)33-15-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h3-14,16,21,24H,15H2,1-2H3,(H,27,32)/t24-/m0/s1
• InChIKey: BXOWZCNNYZYNLS-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-[(2S)-1-(1H-1,2,3-benzotriazol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-[(2S)-1-(1,2,3-benzotriazol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
• Synonyms: Fmoc-Val-Bt

Database IDs

• CAS Number: 1126433-37-1
• MDL Number: MFCD11850186
• PubChem SID: 162030599
• PubChem CID: 39846472

CALCULATED PROPERTIES

• Acid pKa: 12.3411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.777249
• LogD (pH = 7.4): 4.7772446
• Log P: 4.7772493
• Molar Refractivity: 124.2574 cm^3
• Polarizability: 50.300476 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%