(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 77337
• Molecular Formular: C24H28N2O6
• Molecular Mass: 440.48892
• Monoisotopic Mass: 440.19473663
• SMILES: O(CC1c2c(cccc2)c2c1cccc2)C(=O)NCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H28N2O6/c1-24(2,3)32-23(30)26-20(21(27)28)12-13-25-22(29)31-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)/t20-/m1/s1
• InChIKey: MJZDTTZGQUEOBL-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: L-2,4-Diaminobutanoic acid, N2-BOC, N4-FMOC protected

Database IDs

• CAS Number: 117106-21-5
• MDL Number: MFCD00236845
• PubChem SID: 162042210
• PubChem CID: 17040123

CALCULATED PROPERTIES

• Acid pKa: 3.6814954
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6268997
• LogD (pH = 7.4): 0.1307484
• Log P: 3.4435825
• Molar Refractivity: 117.5167 cm^3
• Polarizability: 46.955387 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant