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

• ChemBase ID: 188393
• Molecular Formular: C14H21NO4S
• Molecular Mass: 299.38584
• Monoisotopic Mass: 299.11912916
• SMILES: C1(=CNC(C(=O)O)CCSC)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: CSCCC(C(=O)O)NC=C1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C14H21NO4S/c1-14(2)6-11(16)9(12(17)7-14)8-15-10(13(18)19)4-5-20-3/h8,10,15H,4-7H2,1-3H3,(H,18,19)
• InChIKey: RSQPEUUFNJWCFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244303
• PubChem CID: 2834650

CALCULATED PROPERTIES

• Acid pKa: 4.2165637
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45940837
• LogD (pH = 7.4): -1.2596823
• Log P: 1.7624477
• Molar Refractivity: 78.4192 cm^3
• Polarizability: 30.449415 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds