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2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}butanedioic acid
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ChemBase ID:
200642
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Molecular Formular:
C13H17NO6
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Molecular Mass:
283.27718
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Monoisotopic Mass:
283.10558727
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SMILES and InChIs
SMILES:
C1(=CNC(CC(=O)O)C(=O)O)C(=O)CC(CC1=O)(C)C
Canonical SMILES:
OC(=O)C(CC(=O)O)NC=C1C(=O)CC(CC1=O)(C)C
InChI:
InChI=1S/C13H17NO6/c1-13(2)4-9(15)7(10(16)5-13)6-14-8(12(19)20)3-11(17)18/h6,8,14H,3-5H2,1-2H3,(H,17,18)(H,19,20)
InChIKey:
VSKAAGHROGMFPF-UHFFFAOYSA-N
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Cite this record
CBID:200642 http://www.chembase.cn/molecule-200642.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}butanedioic acid
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IUPAC Traditional name
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2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}butanedioic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.7552245
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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-1.6980718
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LogD (pH = 7.4)
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-4.9297495
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Log P
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0.46920744
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Molar Refractivity
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67.3659 cm3
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Polarizability
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26.205256 Å3
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Polar Surface Area
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120.77 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent