Home > Compound List > Compound details
164280526 molecular structure
click picture or here to close

(2S,3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

ChemBase ID: 224616
Molecular Formular: C22H26N2O3
Molecular Mass: 366.45344
Monoisotopic Mass: 366.1943427
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCc1ccc(cc1)OC)[C@@H](CC)C
Canonical SMILES:
COc1ccc(cc1)CNC(=O)[C@@H](N1Cc2c(C1=O)cccc2)[C@@H](CC)C
InChI:
InChI=1S/C22H26N2O3/c1-4-15(2)20(24-14-17-7-5-6-8-19(17)22(24)26)21(25)23-13-16-9-11-18(27-3)12-10-16/h5-12,15,20H,4,13-14H2,1-3H3,(H,23,25)/t15-,20+/m1/s1
InChIKey:
IVRHWMWKLYMEDN-QRWLVFNGSA-N

Cite this record

CBID:224616 http://www.chembase.cn/molecule-224616.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
IUPAC Traditional name
(2S,3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(1-oxo-3H-isoindol-2-yl)pentanamide
PubChem SID
164280526
PubChem CID
51410682

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51410682 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.847028  H Acceptors
H Donor LogD (pH = 5.5) 3.384812 
LogD (pH = 7.4) 3.3848124  Log P 3.3848124 
Molar Refractivity 105.4542 cm3 Polarizability 40.474785 Å3
Polar Surface Area 58.64 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

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