2-{[(tert-butoxy)carbonyl]amino}-3-(1-{[(9H-fluoren-9-yl)methoxy]carbonyl}piperidin-4-yl)propanoic acid

• ChemBase ID: 813384
• Molecular Formular: C28H34N2O6
• Molecular Mass: 494.57936
• Monoisotopic Mass: 494.24168682
• SMILES: C1(CCN(CC1)C(=O)OCC1c2ccccc2c2ccccc12)CC(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H34N2O6/c1-28(2,3)36-26(33)29-24(25(31)32)16-18-12-14-30(15-13-18)27(34)35-17-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,18,23-24H,12-17H2,1-3H3,(H,29,33)(H,31,32)
• InChIKey: CATGHIRNIHAKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(1-{[(9H-fluoren-9-yl)methoxy]carbonyl}piperidin-4-yl)propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-{1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidin-4-yl}propanoic acid
• Synonyms: 4-(2-TERT-BUTOXYCARBONYLAMINO-2-CARBOXY-ETHYL)-PIPERIDINE-1-CARBOXYLIC ACID 9H-FLUOREN-9-YLMETHYL ESTER

Database IDs

• CAS Number: 1027337-09-2

CALCULATED PROPERTIES

• Acid pKa: 3.7817235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7228265
• LogD (pH = 7.4): 1.1719954
• Log P: 4.442676
• Molar Refractivity: 134.476 cm^3
• Polarizability: 53.587482 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%