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

• ChemBase ID: 812521
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: C(=O)(C[C@@H](c1cc(ccc1)OC)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: COc1cccc(c1)[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C25H23NO5/c1-30-17-8-6-7-16(13-17)23(14-24(27)28)26-25(29)31-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1
• InChIKey: SOJXDPVBOJLSIA-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 501015-29-8

CALCULATED PROPERTIES

• Acid pKa: 4.103504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9297354
• LogD (pH = 7.4): 1.2434014
• Log P: 4.3401346
• Molar Refractivity: 115.5286 cm^3
• Polarizability: 46.104843 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%