(2R)-3-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 38603
• Molecular Formular: C23H26N2O6
• Molecular Mass: 426.46234
• Monoisotopic Mass: 426.17908656
• SMILES: [C@H](CNC(=O)OC(C)(C)C)(NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H26N2O6/c1-23(2,3)31-21(28)24-12-19(20(26)27)25-22(29)30-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)/t19-/m1/s1
• InChIKey: PKAUMAVONPSDRW-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-[(tert-butoxycarbonyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: 3-[(tert-Butoxycarbonyl)amino]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine; (2S)-3-{(tert-Butoxycarbonyl)amino]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid; 3-[(tert-Butoxycarbonyl)amino]-L-alanine, N-FMOC protected; Fmoc-(N-beta-Boc)-D-alpha,beta-diaminopropionic acid

Database IDs

• CAS Number: 162558-25-0
• MDL Number: MFCD00798648; MFCD00235896
• PubChem SID: 161001910
• PubChem CID: 17040127

CALCULATED PROPERTIES

• Acid pKa: 3.7483203
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6315018
• LogD (pH = 7.4): 0.09826686
• Log P: 3.3836226
• Molar Refractivity: 112.6513 cm^3
• Polarizability: 45.11712 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• TSCA Listed: false