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

• ChemBase ID: 191648
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: C1(=CNCCC(=O)O)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: OC(=O)CCNC=C1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C12H17NO4/c1-12(2)5-9(14)8(10(15)6-12)7-13-4-3-11(16)17/h7,13H,3-6H2,1-2H3,(H,16,17)
• InChIKey: QJYHLRUCWBCQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247558
• PubChem CID: 2304086

CALCULATED PROPERTIES

• Acid pKa: 3.996849
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.73364484
• LogD (pH = 7.4): -2.3818407
• Log P: 0.77926785
• Molar Refractivity: 61.536 cm^3
• Polarizability: 23.725716 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds