(3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(naphthalen-2-yl)propanoic acid

• ChemBase ID: 812535
• Molecular Formular: C28H23NO4
• Molecular Mass: 437.48652
• Monoisotopic Mass: 437.16270822
• SMILES: C(=O)(C[C@@H](c1ccc2c(cccc2)c1)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: O=C(N[C@H](c1ccc2c(c1)cccc2)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H23NO4/c30-27(31)16-26(20-14-13-18-7-1-2-8-19(18)15-20)29-28(32)33-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m0/s1
• InChIKey: WMWTTXWFWZKELH-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(naphthalen-2-yl)propanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid
• Synonyms: FMOC-(S)-3-AMINO-3-(2-NAPHTHYL)-PROPIONIC ACID

Database IDs

• CAS Number: 507472-11-9

CALCULATED PROPERTIES

• Acid pKa: 4.415006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.369529
• LogD (pH = 7.4): 2.6108937
• Log P: 5.4872828
• Molar Refractivity: 125.5156 cm^3
• Polarizability: 51.150383 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%