-
(2R)-2-{2-[3-hydroxy-4-(2-phenoxyacetyl)phenoxy]acetamido}-4-(methylsulfanyl)butanoic acid
-
ChemBase ID:
200087
-
Molecular Formular:
C21H23NO7S
-
Molecular Mass:
433.47482
-
Monoisotopic Mass:
433.11952308
-
SMILES and InChIs
SMILES:
c1(c(cc(OCC(=O)N[C@@H](C(=O)O)CCSC)cc1)O)C(=O)COc1ccccc1
Canonical SMILES:
CSCC[C@H](C(=O)O)NC(=O)COc1ccc(c(c1)O)C(=O)COc1ccccc1
InChI:
InChI=1S/C21H23NO7S/c1-30-10-9-17(21(26)27)22-20(25)13-29-15-7-8-16(18(23)11-15)19(24)12-28-14-5-3-2-4-6-14/h2-8,11,17,23H,9-10,12-13H2,1H3,(H,22,25)(H,26,27)/t17-/m1/s1
InChIKey:
QVUZLWZQJHSUOY-QGZVFWFLSA-N
-
Cite this record
CBID:200087 http://www.chembase.cn/molecule-200087.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2R)-2-{2-[3-hydroxy-4-(2-phenoxyacetyl)phenoxy]acetamido}-4-(methylsulfanyl)butanoic acid
|
|
|
IUPAC Traditional name
|
(2R)-2-{2-[3-hydroxy-4-(2-phenoxyacetyl)phenoxy]acetamido}-4-(methylsulfanyl)butanoic acid
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
3.2564166
|
H Acceptors
|
7
|
H Donor
|
3
|
LogD (pH = 5.5)
|
0.6053043
|
LogD (pH = 7.4)
|
-0.6068325
|
Log P
|
2.829453
|
Molar Refractivity
|
111.3377 cm3
|
Polarizability
|
43.361618 Å3
|
Polar Surface Area
|
122.16 Å2
|
Rotatable Bonds
|
12
|
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