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

• ChemBase ID: 809792
• Molecular Formular: C27H27NO4
• Molecular Mass: 429.50758
• Monoisotopic Mass: 429.19400835
• SMILES: C(=O)([C@@H](Cc1ccc(cc1)CC)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: CCc1ccc(cc1)C[C@H](C(=O)O)CNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H27NO4/c1-2-18-11-13-19(14-12-18)15-20(26(29)30)16-28-27(31)32-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-14,20,25H,2,15-17H2,1H3,(H,28,31)(H,29,30)/t20-/m0/s1
• InChIKey: KHANMJHHXYQUDI-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.4118237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6722307
• LogD (pH = 7.4): 2.914055
• Log P: 5.7929144
• Molar Refractivity: 123.6953 cm^3
• Polarizability: 49.054382 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%