4-[3-methyl-2-(phenylformamido)but-2-enamido]butanoic acid

• ChemBase ID: 180886
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C(=C(C)C)(NC(=O)c1ccccc1)C(=O)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNC(=O)C(=C(C)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C16H20N2O4/c1-11(2)14(16(22)17-10-6-9-13(19)20)18-15(21)12-7-4-3-5-8-12/h3-5,7-8H,6,9-10H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)
• InChIKey: SNXZEOKEUUSIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-methyl-2-(phenylformamido)but-2-enamido]butanoic acid
• IUPAC Traditional name: 4-[3-methyl-2-(phenylformamido)but-2-enamido]butanoic acid

Database IDs

• PubChem SID: 164236796
• PubChem CID: 1747704

CALCULATED PROPERTIES

• Acid pKa: 4.2701354
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.15242966
• LogD (pH = 7.4): -1.8843023
• Log P: 1.1005167
• Molar Refractivity: 83.244 cm^3
• Polarizability: 31.247747 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds