(2R)-2-{[(tert-butoxy)carbonyl]amino}-5-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)pentanoic acid

• ChemBase ID: 797396
• Molecular Formular: C25H30N2O6
• Molecular Mass: 454.5155
• Monoisotopic Mass: 454.21038669
• SMILES: C(=O)([C@@H](CCCNC(=O)OCC1c2ccccc2c2ccccc12)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCCC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H30N2O6/c1-25(2,3)33-24(31)27-21(22(28)29)13-8-14-26-23(30)32-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-21H,8,13-15H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t21-/m1/s1
• InChIKey: YEBWACZYMHWWEK-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-5-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)pentanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• Synonyms: (R)-5-((((9H-Fluoren-9-yl)Methoxy)carbonyl)aMino)-2-((tert-butoxycarbonyl)aMino)pentanoic acid

Database IDs

• CAS Number: 163336-15-0

CALCULATED PROPERTIES

• Acid pKa: 3.7663376
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2262318
• LogD (pH = 7.4): 0.68342644
• Log P: 3.9609451
• Molar Refractivity: 122.1613 cm^3
• Polarizability: 48.794235 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%