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

• ChemBase ID: 39557
• Molecular Formular: C27H34N2O6
• Molecular Mass: 482.56866
• Monoisotopic Mass: 482.24168682
• SMILES: C(CCC[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC[C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C27H34N2O6/c1-27(2,3)35-25(32)28-16-10-9-15-23(24(30)31)29(4)26(33)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: JMBKBGOKNZZJQA-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}hexanoic acid
• IUPAC Traditional name: (2S)-6-[(tert-butoxycarbonyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}hexanoic acid
• Synonyms: Fmoc-Nalpha-methyl-Ne-t-Boc-L-lysine

Database IDs

• CAS Number: 197632-76-1
• MDL Number: MFCD04973182
• PubChem SID: 161002864
• PubChem CID: 46737469

CALCULATED PROPERTIES

• Acid pKa: 3.6937594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8243542
• LogD (pH = 7.4): 1.321213
• 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
• TSCA Listed: false