(1r,4r)-1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-phenylcyclohexane-1-carboxylic acid

• ChemBase ID: 83930
• Molecular Formular: C28H27NO4
• Molecular Mass: 441.51828
• Monoisotopic Mass: 441.19400835
• SMILES: N([C@@]1(CC[C@@H](c2ccccc2)CC1)C(=O)O)C(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: O=C(N[C@@]1(CC[C@H](CC1)c1ccccc1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H27NO4/c30-26(31)28(16-14-20(15-17-28)19-8-2-1-3-9-19)29-27(32)33-18-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h1-13,20,25H,14-18H2,(H,29,32)(H,30,31)/t20-,28-
• InChIKey: VRDHFYXVHXGOJV-ANXHRGMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-phenylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-phenylcyclohexane-1-carboxylic acid
• Synonyms: cis-1-Amino-4-phenylcyclohexanecarboxylic acid, N-FMOC protected

Database IDs

• MDL Number: MFCD09264212
• PubChem SID: 162071046
• PubChem CID: 22145239

CALCULATED PROPERTIES

• Acid pKa: 3.9136543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3322563
• LogD (pH = 7.4): 2.71831
• Log P: 5.9247937
• Molar Refractivity: 125.7808 cm^3
• Polarizability: 50.166183 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant