-
(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
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
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
3.5296738
|
H Acceptors
|
4
|
H Donor
|
2
|
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
|
6
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
|
Derivatives & analogs of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent