(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-(4-hydroxyphenyl)acetic acid

• ChemBase ID: 38622
• Molecular Formular: C23H19NO5
• Molecular Mass: 389.40066
• Monoisotopic Mass: 389.12632271
• SMILES: [C@@H](c1ccc(cc1)O)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](c1ccc(cc1)O)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H19NO5/c25-15-11-9-14(10-12-15)21(22(26)27)24-23(28)29-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21,25H,13H2,(H,24,28)(H,26,27)/t21-/m1/s1
• InChIKey: QBYSEGZHOGZXFO-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-(4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (R)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(4-hydroxyphenyl)acetic acid
• Synonyms: Fmoc-4-hydroxy-D-phenylglycine

Database IDs

• MDL Number: MFCD02682475
• PubChem SID: 161001929
• PubChem CID: 46737293

CALCULATED PROPERTIES

• Acid pKa: 3.508268
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1256487
• LogD (pH = 7.4): 0.7330053
• Log P: 4.109417
• Molar Refractivity: 106.422 cm^3
• Polarizability: 42.34621 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false