(2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}butanoic acid

• ChemBase ID: 39566
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: [C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)(C(C)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(OC(C)(C)C)C
• InChI: InChI=1S/C24H29NO5/c1-15(30-24(2,3)4)21(22(26)27)25(5)23(28)29-14-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,15,20-21H,14H2,1-5H3,(H,26,27)/t15?,21-/m0/s1
• InChIKey: VIUVLZHFMIFLHU-FXMQYSIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}butanoic acid
• IUPAC Traditional name: (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}butanoic acid
• Synonyms: Fmoc-Nalpha-methyl-O-t-butyl-L-threonine

Database IDs

• CAS Number: 117106-20-4
• MDL Number: MFCD02094431
• PubChem SID: 161002873
• PubChem CID: 15601074

CALCULATED PROPERTIES

• Acid pKa: 3.91265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.74224
• LogD (pH = 7.4): 1.1287347
• Log P: 4.3357444
• Molar Refractivity: 113.9931 cm^3
• Polarizability: 45.736404 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