2-({[(4-fluorophenyl)methyl]carbamoyl}amino)acetic acid

• ChemBase ID: 253129
• Molecular Formular: C10H11FN2O3
• Molecular Mass: 226.2043432
• Monoisotopic Mass: 226.07537044
• SMILES: C(=O)(NCC(=O)O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCC(=O)O)NCc1ccc(cc1)F
• InChI: InChI=1S/C10H11FN2O3/c11-8-3-1-7(2-4-8)5-12-10(16)13-6-9(14)15/h1-4H,5-6H2,(H,14,15)(H2,12,13,16)
• InChIKey: KVKOCKOZGFYDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(4-fluorophenyl)methyl]carbamoyl}amino)acetic acid
• IUPAC Traditional name: ({[(4-fluorophenyl)methyl]carbamoyl}amino)acetic acid
• Synonyms: ({[(4-fluorobenzyl)amino]carbonyl}amino)acetic acid

Database IDs

• MDL Number: MFCD08691369
• PubChem SID: 164309039
• PubChem CID: 16227634

CALCULATED PROPERTIES

• Acid pKa: 3.542268
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.522327
• LogD (pH = 7.4): -2.9336498
• Log P: 0.42867664
• Molar Refractivity: 53.8496 cm^3
• Polarizability: 20.373133 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.227

Product Information

• Purity: 95%