3-(carbamoylamino)-3-(2-fluorophenyl)propanoic acid

• ChemBase ID: 255233
• Molecular Formular: C10H11FN2O3
• Molecular Mass: 226.2043432
• Monoisotopic Mass: 226.07537044
• SMILES: C(CC(=O)O)(c1c(F)cccc1)NC(=O)N
• Canonical SMILES: OC(=O)CC(c1ccccc1F)NC(=O)N
• InChI: InChI=1S/C10H11FN2O3/c11-7-4-2-1-3-6(7)8(5-9(14)15)13-10(12)16/h1-4,8H,5H2,(H,14,15)(H3,12,13,16)
• InChIKey: SRWWGOPPQAFXKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamoylamino)-3-(2-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-(carbamoylamino)-3-(2-fluorophenyl)propanoic acid
• Synonyms: 3-[(aminocarbonyl)amino]-3-(2-fluorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD09971495
• PubChem SID: 164311143
• PubChem CID: 42951018

CALCULATED PROPERTIES

• Acid pKa: 4.0061054
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0018408
• LogD (pH = 7.4): -2.6537774
• Log P: 0.5017804
• Molar Refractivity: 53.3225 cm^3
• Polarizability: 20.372478 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.492

Product Information

• Purity: 95%