(3S)-3-cyclobutyl-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 807735
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: C(=O)(C[C@H](NC(=O)OCC1c2ccccc2c2ccccc12)C1CCC1)O
• Canonical SMILES: OC(=O)C[C@@H](C1CCC1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO4/c24-21(25)12-20(14-6-5-7-14)23-22(26)27-13-19-17-10-3-1-8-15(17)16-9-2-4-11-18(16)19/h1-4,8-11,14,19-20H,5-7,12-13H2,(H,23,26)(H,24,25)/t20-/m0/s1
• InChIKey: GWOGNSKKKILKNC-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-cyclobutyl-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (3S)-3-cyclobutyl-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (S)-3-CYCLOBUTYL-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.3160276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7889218
• LogD (pH = 7.4): 1.0472122
• Log P: 3.9984787
• Molar Refractivity: 100.9958 cm^3
• Polarizability: 40.633385 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%