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164256504 molecular structure
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(2S)-3-phenyl-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

ChemBase ID: 200594
Molecular Formular: C25H23NO6
Molecular Mass: 433.45322
Monoisotopic Mass: 433.15253746
SMILES and InChIs

SMILES:
c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
Canonical SMILES:
O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)N[C@H](C(=O)O)Cc1ccccc1
InChI:
InChI=1S/C25H23NO6/c1-13-15(3)31-21-12-22-18(10-17(13)21)14(2)19(25(30)32-22)11-23(27)26-20(24(28)29)9-16-7-5-4-6-8-16/h4-8,10,12,20H,9,11H2,1-3H3,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKey:
VJQGTGBVHYGNCT-FQEVSTJZSA-N

Cite this record

CBID:200594 http://www.chembase.cn/molecule-200594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-phenyl-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
IUPAC Traditional name
(2S)-3-phenyl-2-(2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid
PubChem SID
164256504
PubChem CID
1758285

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 1758285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5296738  H Acceptors
H Donor LogD (pH = 5.5) 1.6314143 
LogD (pH = 7.4) 0.22823507  Log P 3.5945451 
Molar Refractivity 117.4025 cm3 Polarizability 45.96714 Å3
Polar Surface Area 105.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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