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

• ChemBase ID: 263127
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: C(C(=O)O)(NC(=O)/C=C/c1ccc(C(=O)N)cc1)C(C)C
• Canonical SMILES: O=C(NC(C(=O)O)C(C)C)/C=C/c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C15H18N2O4/c1-9(2)13(15(20)21)17-12(18)8-5-10-3-6-11(7-4-10)14(16)19/h3-9,13H,1-2H3,(H2,16,19)(H,17,18)(H,20,21)/b8-5+
• InChIKey: CSNRDCBOHOPWEQ-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(4-carbamoylphenyl)prop-2-enamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(2E)-3-(4-carbamoylphenyl)prop-2-enamido]-3-methylbutanoic acid
• Synonyms: 2-[3-(4-carbamoylphenyl)prop-2-enamido]-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD13195980
• PubChem SID: 164319037
• PubChem CID: 43353969

CALCULATED PROPERTIES

• Acid pKa: 3.8128324
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.353918
• LogD (pH = 7.4): -1.9195993
• Log P: 1.3377028
• Molar Refractivity: 78.4313 cm^3
• Polarizability: 29.483585 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 1.268

Product Information

• Purity: 95%