(2S)-4-(ethylcarbamoyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 38750
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: [C@H](CCC(=O)NCC)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CCNC(=O)CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H24N2O5/c1-2-23-20(25)12-11-19(21(26)27)24-22(28)29-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,2,11-13H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t19-/m0/s1
• InChIKey: AEOWYLMRDPXICX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(ethylcarbamoyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-(ethylcarbamoyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-(N-gamma-ethyl)-L-glutamine

Database IDs

• MDL Number: MFCD02682670
• PubChem SID: 161002057
• PubChem CID: 46737321

CALCULATED PROPERTIES

• Acid pKa: 3.8003283
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7638146
• LogD (pH = 7.4): -0.7965309
• Log P: 2.4657078
• Molar Refractivity: 106.835 cm^3
• Polarizability: 42.573223 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false