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

• ChemBase ID: 238515
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(=O)(/C=C/c1ccccc1)NCCC(=O)O
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C12H13NO3/c14-11(13-9-8-12(15)16)7-6-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,13,14)(H,15,16)/b7-6+
• InChIKey: RHVXIMHTRDBXMQ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02323154
• PubChem SID: 164294425
• PubChem CID: 1580559

CALCULATED PROPERTIES

• Acid pKa: 4.258159
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0036014628
• LogD (pH = 7.4): -1.7255291
• Log P: 1.2678157
• Molar Refractivity: 60.5628 cm^3
• Polarizability: 22.936062 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.616

Product Information

• Purity: 95%