(2S)-3-ethoxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 39196
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: C(OC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
• Canonical SMILES: CCOC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H21NO5/c1-2-25-12-18(19(22)23)21-20(24)26-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,2,11-12H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1
• InChIKey: KLEJEVDXSXCTFY-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-ethoxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-ethoxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-(S)-2-amino-3-ethoxypropionic acid

Database IDs

• MDL Number: MFCD09750517
• PubChem SID: 161002503
• PubChem CID: 46737423

CALCULATED PROPERTIES

• Acid pKa: 3.726704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2253349
• LogD (pH = 7.4): -0.2961755
• Log P: 2.9983416
• Molar Refractivity: 95.6206 cm^3
• Polarizability: 38.3708 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false