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

• ChemBase ID: 64970
• Molecular Formular: C27H26N4O3
• Molecular Mass: 454.52034
• Monoisotopic Mass: 454.20049071
• SMILES: O(CC1c2c(cccc2)c2c1cccc2)C(=O)N[C@H](C(=O)n1nnc2c1cccc2)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)n1nnc2c1cccc2)NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C27H26N4O3/c1-17(2)15-24(26(32)31-25-14-8-7-13-23(25)29-30-31)28-27(33)34-16-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-14,17,22,24H,15-16H2,1-2H3,(H,28,33)/t24-/m0/s1
• InChIKey: ZWFTXRDNFPCOSI-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072840-99-3
• MDL Number: MFCD12912215
• PubChem SID: 162030709
• PubChem CID: 24799004

CALCULATED PROPERTIES

• Acid pKa: 12.512842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.143864
• LogD (pH = 7.4): 5.143861
• Log P: 5.143864
• Molar Refractivity: 128.9354 cm^3
• Polarizability: 52.145805 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%