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

• ChemBase ID: 810135
• Molecular Formular: C23H21NO4S
• Molecular Mass: 407.48214
• Monoisotopic Mass: 407.11912916
• SMILES: C(=O)([C@H](Cc1sccc1)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@H](C(=O)O)Cc1cccs1
• InChI: InChI=1S/C23H21NO4S/c25-22(26)15(12-16-6-5-11-29-16)13-24-23(27)28-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-11,15,21H,12-14H2,(H,24,27)(H,25,26)/t15-/m1/s1
• InChIKey: QESQPYKYCREZDJ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.6432877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.835458
• LogD (pH = 7.4): 2.0580554
• Log P: 4.747806
• Molar Refractivity: 111.097 cm^3
• Polarizability: 44.079384 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%