methyl 2-[(2-amino-4-fluorophenyl)formamido]propanoate

• ChemBase ID: 245857
• Molecular Formular: C11H13FN2O3
• Molecular Mass: 240.2309232
• Monoisotopic Mass: 240.09102051
• SMILES: c1(C(=O)NC(C(=O)OC)C)c(cc(cc1)F)N
• Canonical SMILES: COC(=O)C(NC(=O)c1ccc(cc1N)F)C
• InChI: InChI=1S/C11H13FN2O3/c1-6(11(16)17-2)14-10(15)8-4-3-7(12)5-9(8)13/h3-6H,13H2,1-2H3,(H,14,15)
• InChIKey: PYYMRUHEXRPFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-amino-4-fluorophenyl)formamido]propanoate
• IUPAC Traditional name: methyl 2-[(2-amino-4-fluorophenyl)formamido]propanoate
• Synonyms: methyl 2-[(2-amino-4-fluorophenyl)formamido]propanoate

Database IDs

• MDL Number: MFCD18534025
• PubChem SID: 164301767
• PubChem CID: 62072574

CALCULATED PROPERTIES

• Acid pKa: 15.1905775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2039149
• LogD (pH = 7.4): 1.2039789
• Log P: 1.2039797
• Molar Refractivity: 60.2975 cm^3
• Polarizability: 22.229778 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.167

Product Information

• Purity: 95%