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(2S)-2-[2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]-3-methylbutanoic acid
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ChemBase ID:
200579
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Molecular Formular:
C22H24N2O7
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Molecular Mass:
428.43516
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Monoisotopic Mass:
428.15835112
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SMILES and InChIs
SMILES:
c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
Canonical SMILES:
O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCC(=O)N[C@H](C(=O)O)C(C)C
InChI:
InChI=1S/C22H24N2O7/c1-10(2)20(21(27)28)24-19(26)8-23-18(25)6-15-12(4)14-5-13-11(3)9-30-16(13)7-17(14)31-22(15)29/h5,7,9-10,20H,6,8H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t20-/m0/s1
InChIKey:
GVZIDNRFXYCKGT-FQEVSTJZSA-N
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Cite this record
CBID:200579 http://www.chembase.cn/molecule-200579.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-[2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]-3-methylbutanoic acid
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IUPAC Traditional name
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(2S)-2-[2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)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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3.80499
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-0.17650723
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LogD (pH = 7.4)
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-1.7392174
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Log P
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1.5208694
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Molar Refractivity
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109.4329 cm3
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Polarizability
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43.24463 Å3
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Polar Surface Area
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134.94 Å2
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Rotatable Bonds
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7
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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