4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate

• ChemBase ID: 133868
• Molecular Formular: C29H28N4O6
• Molecular Mass: 528.55582
• Monoisotopic Mass: 528.20088464
• SMILES: CC(C)(C)OC[C@@H](C(=O)On1c(=O)c2ccccc2nn1)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)On1nnc2c(c1=O)cccc2)COC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H28N4O6/c1-29(2,3)38-17-25(27(35)39-33-26(34)22-14-8-9-15-24(22)31-32-33)30-28(36)37-16-23-20-12-6-4-10-18(20)19-11-5-7-13-21(19)23/h4-15,23,25H,16-17H2,1-3H3,(H,30,36)/t25-/m0/s1
• InChIKey: NCZXTUHFIKZNNH-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-oxo-1,2,3-benzotriazin-3-yl (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate
• Synonyms: Fmoc-O-tert-butyl-L-serine 3,4-dihydro-4-oxo-1,2,3-benzotriazin-3-ylester; Fmoc-Ser(tBu)-ODhbt

Database IDs

• CAS Number: 109434-27-7
• MDL Number: MFCD00133600
• Beilstein Number: 4283373
• PubChem SID: 162228145; 24894352
• PubChem CID: 14189495

CALCULATED PROPERTIES

• Acid pKa: 12.889089
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.8475347
• LogD (pH = 7.4): 5.847533
• Log P: 5.8475347
• Molar Refractivity: 146.1311 cm^3
• Polarizability: 55.68385 Å^3
• Polar Surface Area: 118.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Impurities: ~10% solvents