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

• ChemBase ID: 271692
• Molecular Formular: C27H32N2O6
• Molecular Mass: 480.55278
• Monoisotopic Mass: 480.22603675
• SMILES: C(=O)(N1CCC(C(NC(=O)OCC2c3c(c4c2cccc4)cccc3)C(=O)O)CC1)OC(C)(C)C
• Canonical SMILES: O=C(NC(C1CCN(CC1)C(=O)OC(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H32N2O6/c1-27(2,3)35-26(33)29-14-12-17(13-15-29)23(24(30)31)28-25(32)34-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22-23H,12-16H2,1-3H3,(H,28,32)(H,30,31)
• InChIKey: ATJZZVCJRHLAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetic acid; 2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
• IUPAC Traditional name: [1-(tert-butoxycarbonyl)piperidin-4-yl]({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• Synonyms: 2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetic acid; 4-[CARBOXY-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 204058-24-2
• MDL Number: MFCD01860500
• PubChem SID: 164327602
• PubChem CID: 24729637

CALCULATED PROPERTIES

• Acid pKa: 3.5442777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1269932
• LogD (pH = 7.4): 0.7143777
• Log P: 4.0760612
• Molar Refractivity: 129.798 cm^3
• Polarizability: 51.74785 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.091

Product Information

• Purity: 95%; 98%