(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(4-hydroxyphenyl)acetic acid

• ChemBase ID: 816304
• Molecular Formular: C23H19NO5
• Molecular Mass: 389.40066
• Monoisotopic Mass: 389.12632271
• SMILES: [C@@H](C(=O)O)(c1ccc(cc1)O)NC(=O)OCC1c2ccccc2c2ccccc12
• 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-/m0/s1
• InChIKey: QBYSEGZHOGZXFO-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (S)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(4-hydroxyphenyl)acetic acid
• Synonyms: (S)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-(4-HYDROXY-PHENYL)-ACETIC ACID

Database IDs

• CAS Number: 182883-41-6

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

Product Information

• Purity: 98%