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

• ChemBase ID: 811407
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: C(=O)(C[C@H](NC(=O)OCC1c2ccccc2c2ccccc12)C1CC1)O
• Canonical SMILES: OC(=O)C[C@@H](C1CC1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO4/c23-20(24)11-19(13-9-10-13)22-21(25)26-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18-19H,9-12H2,(H,22,25)(H,23,24)/t19-/m0/s1
• InChIKey: KQKYKWUUVQMRPX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.2528276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2850876
• LogD (pH = 7.4): 0.55708396
• Log P: 3.55391
• Molar Refractivity: 96.3948 cm^3
• Polarizability: 38.790695 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%