(2S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(2,4,5-trimethoxyphenyl)methyl]propanoic acid

• ChemBase ID: 810059
• Molecular Formular: C28H29NO7
• Molecular Mass: 491.53236
• Monoisotopic Mass: 491.19440227
• SMILES: C(=O)([C@@H](Cc1c(cc(c(c1)OC)OC)OC)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: COc1cc(OC)c(cc1C[C@H](C(=O)O)CNC(=O)OCC1c2ccccc2c2c1cccc2)OC
• InChI: InChI=1S/C28H29NO7/c1-33-24-14-26(35-3)25(34-2)13-17(24)12-18(27(30)31)15-29-28(32)36-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,13-14,18,23H,12,15-16H2,1-3H3,(H,29,32)(H,30,31)/t18-/m0/s1
• InChIKey: OIGNRWOEHSHLJA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(2,4,5-trimethoxyphenyl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-[(2,4,5-trimethoxyphenyl)methyl]propanoic acid
• Synonyms: (S)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-3-(2,4,5-TRIMETHOXY-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8857455
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7424731
• LogD (pH = 7.4): 1.1410134
• Log P: 4.361911
• Molar Refractivity: 133.4427 cm^3
• Polarizability: 52.98571 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%