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

• ChemBase ID: 39400
• Molecular Formular: C25H22ClNO4
• Molecular Mass: 435.89948
• Monoisotopic Mass: 435.12373587
• SMILES: c1(cccc(c1)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl
• Canonical SMILES: O=C(N[C@H](Cc1cccc(c1)Cl)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H22ClNO4/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-/m1/s1
• InChIKey: MAKZBMVPIFVGPV-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01860902
• PubChem SID: 161002707
• PubChem CID: 7009713

CALCULATED PROPERTIES

• Acid pKa: 4.241277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1108108
• LogD (pH = 7.4): 2.3855612
• Log P: 5.3905115
• Molar Refractivity: 118.6252 cm^3
• Polarizability: 47.29075 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false