3-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]propanoic acid

• ChemBase ID: 234037
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C(=O)(/C=C/c1ccc(cc1)OC)NCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCCC(=O)O
• InChI: InChI=1S/C13H15NO4/c1-18-11-5-2-10(3-6-11)4-7-12(15)14-9-8-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b7-4+
• InChIKey: CRPNSNIDMGEYJV-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]propanoic acid
• IUPAC Traditional name: 3-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]propanoic acid
• Synonyms: 3-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD01654215
• PubChem SID: 164289947
• PubChem CID: 2097972

CALCULATED PROPERTIES

• Acid pKa: 4.1373672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.26852337
• LogD (pH = 7.4): -1.9652842
• Log P: 1.1101445
• Molar Refractivity: 67.026 cm^3
• Polarizability: 25.472246 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.535

Product Information

• Purity: 95%