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

• ChemBase ID: 280512
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: [C@H](C(=O)O)(NC(=O)/C=C/c1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C15H19NO4/c1-10(2)14(15(18)19)16-13(17)9-6-11-4-7-12(20-3)8-5-11/h4-10,14H,1-3H3,(H,16,17)(H,18,19)/b9-6+/t14-/m0/s1
• InChIKey: GJNMUKNLXQRDQV-MRZGDXHCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08485458
• PubChem SID: 180666043
• PubChem CID: 2517552

CALCULATED PROPERTIES

• Acid pKa: 3.8765457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69950116
• LogD (pH = 7.4): -0.89696383
• Log P: 2.3293912
• Molar Refractivity: 75.8161 cm^3
• Polarizability: 29.14209 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.674

Product Information

• Purity: 95%