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

• ChemBase ID: 813412
• Molecular Formular: C21H17NO5
• Molecular Mass: 363.36338
• Monoisotopic Mass: 363.11067265
• SMILES: [C@@H](C(=O)O)(c1occc1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(N[C@@H](c1ccco1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H17NO5/c23-20(24)19(18-10-5-11-26-18)22-21(25)27-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-11,17,19H,12H2,(H,22,25)(H,23,24)/t19-/m0/s1
• InChIKey: PCBMJTLDLJORMH-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.828304
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7983654
• LogD (pH = 7.4): 0.22407295
• Log P: 3.473229
• Molar Refractivity: 96.832 cm^3
• Polarizability: 38.60931 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%