-
(2S)-4-(methylsulfanyl)-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
-
ChemBase ID:
200613
-
Molecular Formular:
C22H25NO6S
-
Molecular Mass:
431.502
-
Monoisotopic Mass:
431.14025853
-
SMILES and InChIs
SMILES:
c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CCSC)C)cc1c(c2C)occ1C
Canonical SMILES:
CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
InChI:
InChI=1S/C22H25NO6S/c1-11-10-28-19-13(3)20-16(9-15(11)19)12(2)14(22(27)29-20)5-6-18(24)23-17(21(25)26)7-8-30-4/h9-10,17H,5-8H2,1-4H3,(H,23,24)(H,25,26)/t17-/m0/s1
InChIKey:
OHWOKIOERSCYSO-KRWDZBQOSA-N
-
Cite this record
CBID:200613 http://www.chembase.cn/molecule-200613.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2S)-4-(methylsulfanyl)-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
|
|
|
IUPAC Traditional name
|
(2S)-4-(methylsulfanyl)-2-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)butanoic acid
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
3.5196154
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
1.3752307
|
LogD (pH = 7.4)
|
-0.02136968
|
Log P
|
3.3480759
|
Molar Refractivity
|
114.3647 cm3
|
Polarizability
|
44.978756 Å3
|
Polar Surface Area
|
105.84 Å2
|
Rotatable Bonds
|
8
|
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