2-[(2E)-3-phenylprop-2-enamido]propanoic acid

• ChemBase ID: 238325
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(=O)(C(NC(=O)/C=C/c1ccccc1)C)O
• Canonical SMILES: CC(C(=O)O)NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C12H13NO3/c1-9(12(15)16)13-11(14)8-7-10-5-3-2-4-6-10/h2-9H,1H3,(H,13,14)(H,15,16)/b8-7+
• InChIKey: JDZJPBGMOPJBQP-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-phenylprop-2-enamido]propanoic acid
• IUPAC Traditional name: 2-[(2E)-3-phenylprop-2-enamido]propanoic acid
• Synonyms: 2-{[(2E)-3-phenylprop-2-enoyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD00706957
• PubChem SID: 164294235
• PubChem CID: 5916168

CALCULATED PROPERTIES

• Acid pKa: 3.9366317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.028789058
• LogD (pH = 7.4): -1.594915
• Log P: 1.5995673
• Molar Refractivity: 60.3573 cm^3
• Polarizability: 22.93606 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.047

Product Information

• Purity: 95%