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(2S)-2-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylbutanoic acid
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ChemBase ID:
200223
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Molecular Formular:
C24H33NO6
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Molecular Mass:
431.52192
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Monoisotopic Mass:
431.23078778
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SMILES and InChIs
SMILES:
c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C)C)CCCCCC
Canonical SMILES:
CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C
InChI:
InChI=1S/C24H33NO6/c1-6-7-8-9-10-18-15(4)17-11-12-19(16(5)22(17)31-24(18)29)30-13-20(26)25-21(14(2)3)23(27)28/h11-12,14,21H,6-10,13H2,1-5H3,(H,25,26)(H,27,28)/t21-/m0/s1
InChIKey:
LTJVSVOSLYDRMO-NRFANRHFSA-N
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Cite this record
CBID:200223 http://www.chembase.cn/molecule-200223.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylbutanoic acid
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IUPAC Traditional name
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(2S)-2-{2-[(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}-3-methylbutanoic 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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3.4603527
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.8561008
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LogD (pH = 7.4)
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1.4990052
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Log P
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4.8858576
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Molar Refractivity
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117.0747 cm3
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Polarizability
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45.666386 Å3
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Polar Surface Area
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101.93 Å2
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Rotatable Bonds
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11
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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