(2S)-4-(4-ethoxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 51895
• Molecular Formular: C27H27NO5
• Molecular Mass: 445.50698
• Monoisotopic Mass: 445.18892297
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)N[C@H](C(=O)O)CCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H27NO5/c1-2-32-19-14-11-18(12-15-19)13-16-25(26(29)30)28-27(31)33-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-12,14-15,24-25H,2,13,16-17H2,1H3,(H,28,31)(H,29,30)/t25-/m0/s1
• InChIKey: GEMUBACKFRPGNS-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(4-ethoxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-(4-ethoxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: (2S)-4-(4-Ethoxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

Database IDs

• MDL Number: MFCD16890155
• PubChem SID: 162056658
• PubChem CID: 52348415

CALCULATED PROPERTIES

• Acid pKa: 3.6355581
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.484305
• LogD (pH = 7.4): 2.0150506
• Log P: 5.345349
• Molar Refractivity: 125.0089 cm^3
• Polarizability: 49.793823 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%