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

• ChemBase ID: 189893
• Molecular Formular: C16H23NO6
• Molecular Mass: 325.35692
• Monoisotopic Mass: 325.15253746
• SMILES: C\1(=C(\NCC(=O)O)/CCC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: CCC/C(=C\1/C(=O)CC(C(C1=O)C(=O)OC)(C)C)/NCC(=O)O
• InChI: InChI=1S/C16H23NO6/c1-5-6-9(17-8-11(19)20)12-10(18)7-16(2,3)13(14(12)21)15(22)23-4/h13,17H,5-8H2,1-4H3,(H,19,20)/b12-9+
• InChIKey: DDVNUZYAYWZURF-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245803
• PubChem CID: 5310663

CALCULATED PROPERTIES

• Acid pKa: 3.9565766
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.14427665
• LogD (pH = 7.4): -1.492941
• Log P: 1.4622585
• Molar Refractivity: 82.8415 cm^3
• Polarizability: 31.904839 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds