3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(propan-2-yl)phenyl]propanoic acid hydrate

• ChemBase ID: 41982
• Molecular Formular: C27H29NO5
• Molecular Mass: 447.52286
• Monoisotopic Mass: 447.20457303
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(CC(=O)O)c1ccc(cc1)C(C)C.O
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)C(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2.O
• InChI: InChI=1S/C27H27NO4.H2O/c1-17(2)18-11-13-19(14-12-18)25(15-26(29)30)28-27(31)32-16-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24;/h3-14,17,24-25H,15-16H2,1-2H3,(H,28,31)(H,29,30);1H2
• InChIKey: OVHFFLREUYJMMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(propan-2-yl)phenyl]propanoic acid hydrate
• IUPAC Traditional name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-isopropylphenyl)propanoic acid hydrate
• Synonyms: 3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-isopropylphenyl)propanoic acid hydrate; 3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino)-3-(4-isopropylphenyl)propanoic acid hydrate 95%

Database IDs

• MDL Number: MFCD06659576
• PubChem SID: 162046745
• PubChem CID: 2764211

CALCULATED PROPERTIES

• Acid pKa: 4.430432
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.639241
• LogD (pH = 7.4): 2.878457
• Log P: 5.742815
• Molar Refractivity: 123.2562 cm^3
• Polarizability: 49.050823 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 183 - 185 °C; 183-185°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%