2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-hydroxy-4-methylpentanoic acid

• ChemBase ID: 242381
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(C(=O)O)CC(O)(C)C
• Canonical SMILES: O=C(NC(C(=O)O)CC(O)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H23NO5/c1-21(2,26)11-18(19(23)24)22-20(25)27-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18,26H,11-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: FEXRQXXMTZJBRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-hydroxy-4-methylpentanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-hydroxy-4-methylpentanoic acid
• Synonyms: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-hydroxy-4-methylpentanoic acid

Database IDs

• MDL Number: MFCD22566043
• PubChem SID: 164298291
• PubChem CID: 71757007

CALCULATED PROPERTIES

• Acid pKa: 3.8123415
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.065242
• LogD (pH = 7.4): -0.5011529
• Log P: 2.7555187
• Molar Refractivity: 100.0432 cm^3
• Polarizability: 40.139072 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.706

Product Information

• Purity: 95%