ethyl 2-amino-3-(5-fluoro-1H-indol-3-yl)propanoate

• ChemBase ID: 99846
• Molecular Formular: C13H15FN2O2
• Molecular Mass: 250.2688032
• Monoisotopic Mass: 250.11175595
• SMILES: [nH]1c2ccc(cc2c(c1)CC(C(=O)OCC)N)F
• Canonical SMILES: CCOC(=O)C(Cc1c[nH]c2c1cc(F)cc2)N
• InChI: InChI=1S/C13H15FN2O2/c1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12/h3-4,6-7,11,16H,2,5,15H2,1H3
• InChIKey: DHTFJAFPZBGEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-(5-fluoro-1H-indol-3-yl)propanoate
• IUPAC Traditional name: ethyl 2-amino-3-(5-fluoro-1H-indol-3-yl)propanoate
• Synonyms: Ethyl 2-amino-3-(5-fluoro-1H-indol-3-yl)propanoate; 3-(2-Amino-3-ethoxy-3-oxoprop-1-yl)-5-fluoro-1H-indole; 5-Fluoro-DL-tryptophan ethyl ester

Database IDs

• MDL Number: MFCD09921638
• PubChem SID: 162086093
• PubChem CID: 351928

CALCULATED PROPERTIES

• Acid pKa: 16.218258
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.39102072
• LogD (pH = 7.4): 1.6963619
• Log P: 1.821781
• Molar Refractivity: 65.9369 cm^3
• Polarizability: 26.677284 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold