tert-butyl N-[(5S)-6-(1H-1,2,3-benzotriazol-1-yl)-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-oxohexyl]carbamate

• ChemBase ID: 64862
• Molecular Formular: C32H35N5O5
• Molecular Mass: 569.6508
• Monoisotopic Mass: 569.26381925
• SMILES: [C@@H](C(=O)n1nnc2c1cccc2)(CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)n1nnc2c1cccc2)CCCCNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C32H35N5O5/c1-32(2,3)42-30(39)33-19-11-10-17-27(29(38)37-28-18-9-8-16-26(28)35-36-37)34-31(40)41-20-25-23-14-6-4-12-21(23)22-13-5-7-15-24(22)25/h4-9,12-16,18,25,27H,10-11,17,19-20H2,1-3H3,(H,33,39)(H,34,40)/t27-/m0/s1
• InChIKey: UHKATSNDLAHCNR-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(5S)-6-(1H-1,2,3-benzotriazol-1-yl)-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-oxohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(5S)-6-(1,2,3-benzotriazol-1-yl)-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-oxohexyl]carbamate
• Synonyms: Fmoc-Lys(Boc)-Bt

Database IDs

• CAS Number: 1126433-45-1
• MDL Number: MFCD11850188
• PubChem SID: 162030601
• PubChem CID: 45784678

CALCULATED PROPERTIES

• Acid pKa: 12.541822
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.2499504
• LogD (pH = 7.4): 5.2499475
• Log P: 5.249951
• Molar Refractivity: 157.447 cm^3
• Polarizability: 63.22644 Å^3
• Polar Surface Area: 124.44 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%