(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-2-phenylacetic acid

• ChemBase ID: 39554
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c1(ccccc1)[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)c1ccccc1
• InChI: InChI=1S/C24H21NO4/c1-25(22(23(26)27)16-9-3-2-4-10-16)24(28)29-15-21-19-13-7-5-11-17(19)18-12-6-8-14-20(18)21/h2-14,21-22H,15H2,1H3,(H,26,27)/t22-/m0/s1
• InChIKey: ZJBPFSBDUVNICK-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-2-phenylacetic acid
• IUPAC Traditional name: (S)-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}(phenyl)acetic acid
• Synonyms: Fmoc-Nalpha-methyl-L-phenylglycine

Database IDs

• MDL Number: MFCD01861296
• PubChem SID: 161002861
• PubChem CID: 45934237

CALCULATED PROPERTIES

• Acid pKa: 3.7525642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8886378
• LogD (pH = 7.4): 1.353132
• Log P: 4.636658
• Molar Refractivity: 109.3378 cm^3
• Polarizability: 43.596146 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false