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

• ChemBase ID: 39564
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: c1(ccc(cc1)OC)C[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C[C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C26H25NO5/c1-27(24(25(28)29)15-17-11-13-18(31-2)14-12-17)26(30)32-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-14,23-24H,15-16H2,1-2H3,(H,28,29)/t24-/m0/s1
• InChIKey: FRHSGZVWEBYEIV-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-(4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-(4-methoxyphenyl)propanoic acid
• Synonyms: Fmoc-Nalpha-methyl-O-methyl-L-tyrosine

Database IDs

• MDL Number: MFCD04974263
• PubChem SID: 161002871
• PubChem CID: 46737472

CALCULATED PROPERTIES

• Acid pKa: 3.7417808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.009209
• LogD (pH = 7.4): 1.4794934
• Log P: 4.767648
• Molar Refractivity: 120.556 cm^3
• Polarizability: 47.950367 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false