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

• ChemBase ID: 182031
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: C(=C(C)C)(NC(=O)c1ccccc1)C(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)C(=C(C)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C15H18N2O4/c1-10(2)13(15(21)16-9-8-12(18)19)17-14(20)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)
• InChIKey: ZQWUDIOCFORJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237941
• PubChem CID: 2249983

CALCULATED PROPERTIES

• Acid pKa: 4.0316787
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6675845
• LogD (pH = 7.4): -2.328971
• Log P: 0.8118555
• Molar Refractivity: 78.489 cm^3
• Polarizability: 29.415068 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds