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

• ChemBase ID: 813173
• Molecular Formular: C28H34N2O6
• Molecular Mass: 494.57936
• Monoisotopic Mass: 494.24168682
• SMILES: N([C@@H](CC1CCCN(C1)C(=O)OC(C)(C)C)C(=O)O)C(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC1CCCN(C1)C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H34N2O6/c1-28(2,3)36-27(34)30-14-8-9-18(16-30)15-24(25(31)32)29-26(33)35-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h4-7,10-13,18,23-24H,8-9,14-17H2,1-3H3,(H,29,33)(H,31,32)/t18?,24-/m0/s1
• InChIKey: WPCUPMFUJBWUFE-LUTIACGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (2S)-3-[1-(tert-butoxycarbonyl)piperidin-3-yl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: 3-[1-(TERT-BUTOXYCARBONYL)PIPERIDIN-3-YL]-N-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]ALANINE

Database IDs

• CAS Number: 457060-97-8

CALCULATED PROPERTIES

• Acid pKa: 3.5935583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6190586
• LogD (pH = 7.4): 1.1753532
• Log P: 4.52063
• Molar Refractivity: 134.399 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%