Home > Compound List > Compound details
164251498 molecular structure
click picture or here to close

8-methyl-2-oxo-4-propyl-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

ChemBase ID: 195588
Molecular Formular: C24H25NO6
Molecular Mass: 423.4584
Monoisotopic Mass: 423.16818753
SMILES and InChIs

SMILES:
c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C
Canonical SMILES:
CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C
InChI:
InChI=1S/C24H25NO6/c1-4-8-18-13-21(26)31-22-15(2)20(12-11-19(18)22)30-23(27)16(3)25-24(28)29-14-17-9-6-5-7-10-17/h5-7,9-13,16H,4,8,14H2,1-3H3,(H,25,28)/t16-/m0/s1
InChIKey:
QSIWSVZXAFTKHN-INIZCTEOSA-N

Cite this record

CBID:195588 http://www.chembase.cn/molecule-195588.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methyl-2-oxo-4-propyl-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
IUPAC Traditional name
8-methyl-2-oxo-4-propylchromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
PubChem SID
164251498
PubChem CID
5580952

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5580952 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.91526  H Acceptors
H Donor LogD (pH = 5.5) 4.8998194 
LogD (pH = 7.4) 4.899818  Log P 4.8998194 
Molar Refractivity 114.7398 cm3 Polarizability 44.44743 Å3
Polar Surface Area 90.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle