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

• ChemBase ID: 807741
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: C(=O)(C[C@H](NC(=O)OCC1c2ccccc2c2ccccc12)C1CCCC1)O
• Canonical SMILES: OC(=O)C[C@@H](C1CCCC1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H25NO4/c25-22(26)13-21(15-7-1-2-8-15)24-23(27)28-14-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,15,20-21H,1-2,7-8,13-14H2,(H,24,27)(H,25,26)/t21-/m0/s1
• InChIKey: UUHBRVGMVCJAAL-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 954225-72-0

CALCULATED PROPERTIES

• Acid pKa: 4.3733196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2867942
• LogD (pH = 7.4): 1.5346216
• Log P: 4.443047
• Molar Refractivity: 105.5968 cm^3
• Polarizability: 42.476418 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%