9H-fluoren-9-ylmethyl N-[(2S)-1-(1H-1,2,3-benzotriazol-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

• ChemBase ID: 64861
• Molecular Formular: C26H24N4O3S
• Molecular Mass: 472.55876
• Monoisotopic Mass: 472.15691165
• SMILES: [C@@H](C(=O)n1nnc2c1cccc2)(CCSC)NC(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)n1nnc2c1cccc2)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H24N4O3S/c1-34-15-14-23(25(31)30-24-13-7-6-12-22(24)28-29-30)27-26(32)33-16-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-13,21,23H,14-16H2,1H3,(H,27,32)/t23-/m0/s1
• InChIKey: QGWMZYQHYMANTL-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-[(2S)-1-(1H-1,2,3-benzotriazol-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-[(2S)-1-(1,2,3-benzotriazol-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate
• Synonyms: Fmoc-Met-Bt

Database IDs

• CAS Number: 850232-62-1
• MDL Number: MFCD10699727
• PubChem SID: 162030600
• PubChem CID: 26793277

CALCULATED PROPERTIES

• Acid pKa: 12.299731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.541182
• LogD (pH = 7.4): 4.5411773
• Log P: 4.5411825
• Molar Refractivity: 132.3505 cm^3
• Polarizability: 53.35395 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%