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7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
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ChemBase ID:
195666
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Molecular Formular:
C24H31NO6
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Molecular Mass:
429.50604
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Monoisotopic Mass:
429.21513772
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SMILES and InChIs
SMILES:
c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)C
Canonical SMILES:
CC[C@H]([C@@H](C(=O)Oc1cc(C)cc2c1c1CCCc1c(=O)o2)NC(=O)OC(C)(C)C)C
InChI:
InChI=1S/C24H31NO6/c1-7-14(3)20(25-23(28)31-24(4,5)6)22(27)30-18-12-13(2)11-17-19(18)15-9-8-10-16(15)21(26)29-17/h11-12,14,20H,7-10H2,1-6H3,(H,25,28)/t14-,20+/m1/s1
InChIKey:
FJAYAUBMMYLJGB-VLIAUNLRSA-N
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Cite this record
CBID:195666 http://www.chembase.cn/molecule-195666.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
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IUPAC Traditional name
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7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-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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13.148972
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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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5.0486255
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LogD (pH = 7.4)
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5.048625
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Log P
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5.0486255
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Molar Refractivity
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115.4833 cm3
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Polarizability
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45.188747 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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false
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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