(2R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(1H-indol-3-yl)methyl]propanoic acid

• ChemBase ID: 810142
• Molecular Formular: C27H24N2O4
• Molecular Mass: 440.49046
• Monoisotopic Mass: 440.17360726
• SMILES: C(=O)([C@H](Cc1c[nH]c2c1cccc2)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H24N2O4/c30-26(31)18(13-17-14-28-25-12-6-5-7-19(17)25)15-29-27(32)33-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-12,14,18,24,28H,13,15-16H2,(H,29,32)(H,30,31)/t18-/m1/s1
• InChIKey: LYHMUFVNEQDNDA-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(1H-indol-3-yl)methyl]propanoic acid
• IUPAC Traditional name: (2R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-(1H-indol-3-ylmethyl)propanoic acid
• Synonyms: (R)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-3-(1H-INDOL-3-YL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.381398
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.784914
• LogD (pH = 7.4): 2.031414
• Log P: 4.9336863
• Molar Refractivity: 125.1396 cm^3
• Polarizability: 50.666744 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%