3-(2-{[(tert-butoxy)carbonyl]amino}pyrrolidin-1-yl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 812621
• Molecular Formular: C27H33N3O6
• Molecular Mass: 495.56742
• Monoisotopic Mass: 495.23693579
• SMILES: C(=O)(CC(N1C(CCC1)NC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: OC(=O)CC(N1CCCC1NC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H33N3O6/c1-27(2,3)36-26(34)28-22-13-8-14-30(22)23(15-24(31)32)29-25(33)35-16-21-19-11-6-4-9-17(19)18-10-5-7-12-20(18)21/h4-7,9-12,21-23H,8,13-16H2,1-3H3,(H,28,34)(H,29,33)(H,31,32)
• InChIKey: OJAMLJDXIVNKSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(tert-butoxy)carbonyl]amino}pyrrolidin-1-yl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: 3-{2-[(tert-butoxycarbonyl)amino]pyrrolidin-1-yl}-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: 2-N-FMOC-AMINO-3-(2-N-BOC-AMINO-PYRROLIDINYL)PROPIONIC ACID

Database IDs

• CAS Number: 313052-08-3

CALCULATED PROPERTIES

• Acid pKa: 3.6137137
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6538668
• LogD (pH = 7.4): 1.0748974
• Log P: 3.2870917
• Molar Refractivity: 132.7511 cm^3
• Polarizability: 53.276165 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%