(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(3-fluorophenyl)butanoic acid

• ChemBase ID: 39438
• Molecular Formular: C25H22FNO4
• Molecular Mass: 419.4448832
• Monoisotopic Mass: 419.15328641
• SMILES: c1(cccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)F
• Canonical SMILES: O=C(N[C@@H](Cc1cccc(c1)F)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H22FNO4/c26-17-7-5-6-16(12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m0/s1
• InChIKey: ZZCLRFMQVCVNGD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(3-fluorophenyl)butanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(3-fluorophenyl)butanoic acid
• Synonyms: Fmoc-(S)-3-amino-4-(3-fluorophenyl)-butyric acid

Database IDs

• MDL Number: MFCD02094568
• PubChem SID: 161002745
• PubChem CID: 2761580

CALCULATED PROPERTIES

• Acid pKa: 4.253932
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6613863
• LogD (pH = 7.4): 1.9331232
• Log P: 4.9291687
• Molar Refractivity: 114.0368 cm^3
• Polarizability: 45.07955 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false