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(2S)-2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylbutanoic acid
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ChemBase ID:
200362
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Molecular Formular:
C20H25NO6
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Molecular Mass:
375.4156
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Monoisotopic Mass:
375.16818753
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SMILES and InChIs
SMILES:
c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)C(C)C)CCCC
Canonical SMILES:
CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)C(C)C
InChI:
InChI=1S/C20H25NO6/c1-4-5-6-13-9-18(23)27-16-10-14(7-8-15(13)16)26-11-17(22)21-19(12(2)3)20(24)25/h7-10,12,19H,4-6,11H2,1-3H3,(H,21,22)(H,24,25)/t19-/m0/s1
InChIKey:
RTHRIGNITMAFDT-IBGZPJMESA-N
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Cite this record
CBID:200362 http://www.chembase.cn/molecule-200362.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-{2-[(4-butyl-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-[(4-butyl-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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3.3301957
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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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0.93358624
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LogD (pH = 7.4)
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-0.33178112
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Log P
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3.0877485
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Molar Refractivity
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98.4744 cm3
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Polarizability
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38.40106 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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9
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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