2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}-3-phenylpropanoic acid

• ChemBase ID: 191643
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: C1(=CNC(C(=O)O)Cc2ccccc2)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: OC(=O)C(Cc1ccccc1)NC=C1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C18H21NO4/c1-18(2)9-15(20)13(16(21)10-18)11-19-14(17(22)23)8-12-6-4-3-5-7-12/h3-7,11,14,19H,8-10H2,1-2H3,(H,22,23)
• InChIKey: YZPUGJVDDOEDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: 2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164247553
• PubChem CID: 3829885

CALCULATED PROPERTIES

• Acid pKa: 4.222987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4703716
• LogD (pH = 7.4): -0.25035232
• Log P: 2.7673457
• Molar Refractivity: 85.9495 cm^3
• Polarizability: 33.26166 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds