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

• ChemBase ID: 238221
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(=O)(/C=C/c1ccccc1)NCC(=O)O
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCC(=O)O
• InChI: InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+
• InChIKey: YAADMLWHGMUGQL-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00136326
• PubChem SID: 164294131
• PubChem CID: 709625

CALCULATED PROPERTIES

• Acid pKa: 3.9012513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5739427
• LogD (pH = 7.4): -2.1822755
• Log P: 1.030803
• Molar Refractivity: 55.8634 cm^3
• Polarizability: 21.100054 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.518

Product Information

• Purity: 95%