(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methyldec-9-enoic acid

• ChemBase ID: 294713
• Molecular Formular: C26H31NO4
• Molecular Mass: 421.52864
• Monoisotopic Mass: 421.22530848
• SMILES: C=CCCCCCC[C@](C)(NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: C=CCCCCCC[C@@](C(=O)O)(NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C26H31NO4/c1-3-4-5-6-7-12-17-26(2,24(28)29)27-25(30)31-18-23-21-15-10-8-13-19(21)20-14-9-11-16-22(20)23/h3,8-11,13-16,23H,1,4-7,12,17-18H2,2H3,(H,27,30)(H,28,29)/t26-/m0/s1
• InChIKey: MADFVGMQNXRFAF-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methyldec-9-enoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methyldec-9-enoic acid
• Synonyms: (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-methyldec-9-enoic acid

Database IDs

• CAS Number: 288617-75-4
• MDL Number: MFCD12925760
• PubChem SID: 180680244
• PubChem CID: 45489834

CALCULATED PROPERTIES

• Acid pKa: 3.966985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8228254
• LogD (pH = 7.4): 3.1863298
• Log P: 6.3640294
• Molar Refractivity: 121.4645 cm^3
• Polarizability: 48.502567 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%