(2S)-3-(3,4-dimethoxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 39039
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H25NO6/c1-31-23-12-11-16(14-24(23)32-2)13-22(25(28)29)27-26(30)33-15-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-12,14,21-22H,13,15H2,1-2H3,(H,27,30)(H,28,29)/t22-/m0/s1
• InChIKey: XJRGWWYKCGWQHH-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(3,4-dimethoxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(3,4-dimethoxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-3,4-dimethoxy-L-phenylalanine

Database IDs

• CAS Number: 184962-88-7
• MDL Number: MFCD01317730
• PubChem SID: 161002346
• PubChem CID: 10671097

CALCULATED PROPERTIES

• Acid pKa: 3.583224
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4747639
• LogD (pH = 7.4): 1.0374805
• Log P: 4.386301
• Molar Refractivity: 122.1225 cm^3
• Polarizability: 48.62421 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false