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

• ChemBase ID: 38698
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: [C@H](CCN)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: NCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H20N2O4/c20-10-9-17(18(22)23)21-19(24)25-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11,20H2,(H,21,24)(H,22,23)/t17-/m0/s1
• InChIKey: ZZDRDGKSMGGBDI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-amino-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-amino-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-L-alpha,gamma-diaminobutyric acid

Database IDs

• CAS Number: 161420-87-7
• MDL Number: MFCD00237017
• PubChem SID: 161002005
• PubChem CID: 7019708

CALCULATED PROPERTIES

• Acid pKa: 3.4882355
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.31456774
• LogD (pH = 7.4): -0.3128515
• Log P: -0.31186482
• Molar Refractivity: 92.6437 cm^3
• Polarizability: 37.362446 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false