(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(4-methoxyphenyl)acetic acid

• ChemBase ID: 809095
• Molecular Formular: C24H21NO5
• Molecular Mass: 403.42724
• Monoisotopic Mass: 403.14197278
• SMILES: [C@@H](C(=O)O)(c1ccc(cc1)OC)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: COc1ccc(cc1)[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H21NO5/c1-29-16-12-10-15(11-13-16)22(23(26)27)25-24(28)30-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-13,21-22H,14H2,1H3,(H,25,28)(H,26,27)/t22-/m0/s1
• InChIKey: BJKZYLDYXMQFKW-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(4-methoxyphenyl)acetic acid
• IUPAC Traditional name: (S)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(4-methoxyphenyl)acetic acid
• Synonyms: (S)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-(4-METHOXY-PHENYL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.5571184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3186119
• LogD (pH = 7.4): 0.89778316
• Log P: 4.255311
• Molar Refractivity: 110.9043 cm^3
• Polarizability: 44.26068 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%