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

• ChemBase ID: 280459
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C(=O)([C@@H](NC(=O)/C=C/c1ccc(cc1)OC)C)O
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C13H15NO4/c1-9(13(16)17)14-12(15)8-5-10-3-6-11(18-2)7-4-10/h3-9H,1-2H3,(H,14,15)(H,16,17)/b8-5+/t9-/m0/s1
• InChIKey: WUVZUPQRHXCIKE-QRJSTWQJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08484332
• PubChem SID: 180665990
• PubChem CID: 7909375

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33217892
• LogD (pH = 7.4): -1.8530781
• Log P: 1.441896
• Molar Refractivity: 66.8205 cm^3
• Polarizability: 25.472246 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7262096

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.746

Product Information

• Purity: 95%