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

• ChemBase ID: 809265
• Molecular Formular: C22H18N2O4
• Molecular Mass: 374.38932
• Monoisotopic Mass: 374.12665707
• SMILES: [C@@H](C(=O)O)(c1ccncc1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(N[C@@H](c1ccncc1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H18N2O4/c25-21(26)20(14-9-11-23-12-10-14)24-22(27)28-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-12,19-20H,13H2,(H,24,27)(H,25,26)/t20-/m0/s1
• InChIKey: QGNHSZXPAREYDP-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.3727677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5265846
• LogD (pH = 7.4): 0.006703564
• Log P: 2.1041021
• Molar Refractivity: 102.2842 cm^3
• Polarizability: 40.843464 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%