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(2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-methylpentanoic acid
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ChemBase ID:
200388
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Molecular Formular:
C23H31NO6
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Molecular Mass:
417.49534
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Monoisotopic Mass:
417.21513772
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)CC(C)C)C
Canonical SMILES:
CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)CC(C)C)C
InChI:
InChI=1S/C23H31NO6/c1-6-7-8-16-12-20(25)30-21-14(4)19(10-9-17(16)21)29-15(5)22(26)24-18(23(27)28)11-13(2)3/h9-10,12-13,15,18H,6-8,11H2,1-5H3,(H,24,26)(H,27,28)/t15?,18-/m0/s1
InChIKey:
FDQDRSHFRVLFJO-PKHIMPSTSA-N
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Cite this record
CBID:200388 http://www.chembase.cn/molecule-200388.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-methylpentanoic acid
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IUPAC Traditional name
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(2S)-2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}-4-methylpentanoic 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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3.61138
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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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2.6521704
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LogD (pH = 7.4)
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1.1975139
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Log P
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4.536549
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Molar Refractivity
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112.6875 cm3
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Polarizability
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43.830585 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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10
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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