(2S)-6-{[(tert-butoxy)carbonyl](methyl)amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 79864
• Molecular Formular: C27H34N2O6
• Molecular Mass: 482.56866
• Monoisotopic Mass: 482.24168682
• SMILES: OC(=O)[C@H](CCCCN(C(=O)OC(C)(C)C)C)NC(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCCN(C(=O)OC(C)(C)C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H34N2O6/c1-27(2,3)35-26(33)29(4)16-10-9-15-23(24(30)31)28-25(32)34-17-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h5-8,11-14,22-23H,9-10,15-17H2,1-4H3,(H,28,32)(H,30,31)/t23-/m0/s1
• InChIKey: JHMSFOFHTAYQLS-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-{[(tert-butoxy)carbonyl](methyl)amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2S)-6-[(tert-butoxycarbonyl)(methyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• Synonyms: N6-Methyl-L-lysine, N6-BOC, N2-FMOC protected; (S)-2-Amino-6-(methylamino)hexanoic acid, N6-BOC, N2-FMOC protected

Database IDs

• MDL Number: MFCD01861332
• PubChem SID: 162044627
• PubChem CID: 44118847

CALCULATED PROPERTIES

• Acid pKa: 3.6968842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8273728
• LogD (pH = 7.4): 1.3224638
• Log P: 4.62919
• Molar Refractivity: 131.659 cm^3
• Polarizability: 52.473457 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant