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3,4,8-trimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
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ChemBase ID:
195559
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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:
c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C)C
Canonical SMILES:
CC(C[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C)NC(=O)OC(C)(C)C)C
InChI:
InChI=1S/C23H31NO6/c1-12(2)11-17(24-22(27)30-23(6,7)8)21(26)28-18-10-9-16-13(3)14(4)20(25)29-19(16)15(18)5/h9-10,12,17H,11H2,1-8H3,(H,24,27)/t17-/m0/s1
InChIKey:
UCFQLYRHLIGVIB-KRWDZBQOSA-N
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Cite this record
CBID:195559 http://www.chembase.cn/molecule-195559.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3,4,8-trimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
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IUPAC Traditional name
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3,4,8-trimethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate
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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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13.083227
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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4.989829
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LogD (pH = 7.4)
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4.989828
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Log P
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4.989829
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Molar Refractivity
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112.7615 cm3
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Polarizability
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44.073463 Å3
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Polar Surface Area
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90.93 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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L-isomer
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Show
data source
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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