2-({[(1E)-3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexylidene]methyl}amino)acetic acid

• ChemBase ID: 190271
• Molecular Formular: C13H17NO6
• Molecular Mass: 283.27718
• Monoisotopic Mass: 283.10558727
• SMILES: C\1(=C\NCC(=O)O)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)/C(=C/NCC(=O)O)/C(=O)CC1(C)C
• InChI: InChI=1S/C13H17NO6/c1-13(2)4-8(15)7(5-14-6-9(16)17)11(18)10(13)12(19)20-3/h5,10,14H,4,6H2,1-3H3,(H,16,17)/b7-5+
• InChIKey: IVULFQXCSVDUQF-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1E)-3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexylidene]methyl}amino)acetic acid
• IUPAC Traditional name: ({[(1E)-3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexylidene]methyl}amino)acetic acid

Database IDs

• PubChem SID: 164246181
• PubChem CID: 6529663

CALCULATED PROPERTIES

• Acid pKa: 3.748522
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.095868
• LogD (pH = 7.4): -2.6353807
• Log P: 0.42282802
• Molar Refractivity: 67.8974 cm^3
• Polarizability: 26.439844 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E (1:1)
• Classification: Derivatives & analogs of Natural Compounds