3-phenyl-2-[(pyrimidin-2-yl)amino]propanoic acid

• ChemBase ID: 119902
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1(NC(C(=O)O)Cc2ccccc2)ncccn1
• Canonical SMILES: OC(=O)C(Nc1ncccn1)Cc1ccccc1
• InChI: InChI=1S/C13H13N3O2/c17-12(18)11(9-10-5-2-1-3-6-10)16-13-14-7-4-8-15-13/h1-8,11H,9H2,(H,17,18)(H,14,15,16)
• InChIKey: IVJZYRZYVLZTQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-[(pyrimidin-2-yl)amino]propanoic acid
• IUPAC Traditional name: 3-phenyl-2-(pyrimidin-2-ylamino)propanoic acid
• Synonyms: 3-phenyl-2-(pyrimidin-2-ylamino)propanoic acid

Database IDs

• PubChem SID: 162108024
• PubChem CID: 42648447

CALCULATED PROPERTIES

• Acid pKa: 4.0058146
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.11382133
• LogD (pH = 7.4): -1.3949313
• Log P: 1.3253
• Molar Refractivity: 68.0596 cm^3
• Polarizability: 25.317472 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds