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4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
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ChemBase ID:
195706
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Molecular Formular:
C28H31NO6
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Molecular Mass:
477.54884
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Monoisotopic Mass:
477.21513772
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SMILES and InChIs
SMILES:
c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)CCCC3
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)Cc1ccccc1
InChI:
InChI=1S/C28H31NO6/c1-17-23(15-14-20-19-12-8-9-13-21(19)25(30)34-24(17)20)33-26(31)22(16-18-10-6-5-7-11-18)29-27(32)35-28(2,3)4/h5-7,10-11,14-15,22H,8-9,12-13,16H2,1-4H3,(H,29,32)/t22-/m0/s1
InChIKey:
ZQVVHZMHVXELAX-QFIPXVFZSA-N
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Cite this record
CBID:195706 http://www.chembase.cn/molecule-195706.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
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IUPAC Traditional name
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4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate
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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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12.976894
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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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5.8174567
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LogD (pH = 7.4)
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5.817456
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Log P
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5.8174567
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Molar Refractivity
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131.1067 cm3
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Polarizability
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51.079807 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