Home > Compound List > Compound details
164256489 molecular structure
click picture or here to close

(2S)-2-[2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]-3-methylbutanoic acid

ChemBase ID: 200579
Molecular Formular: C22H24N2O7
Molecular Mass: 428.43516
Monoisotopic Mass: 428.15835112
SMILES and InChIs

SMILES:
c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
Canonical SMILES:
O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCC(=O)N[C@H](C(=O)O)C(C)C
InChI:
InChI=1S/C22H24N2O7/c1-10(2)20(21(27)28)24-19(26)8-23-18(25)6-15-12(4)14-5-13-11(3)9-30-16(13)7-17(14)31-22(15)29/h5,7,9-10,20H,6,8H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t20-/m0/s1
InChIKey:
GVZIDNRFXYCKGT-FQEVSTJZSA-N

Cite this record

CBID:200579 http://www.chembase.cn/molecule-200579.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]-3-methylbutanoic acid
IUPAC Traditional name
(2S)-2-[2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)acetamido]-3-methylbutanoic acid
PubChem SID
164256489
PubChem CID
1758227

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1758227 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.80499  H Acceptors
H Donor LogD (pH = 5.5) -0.17650723 
LogD (pH = 7.4) -1.7392174  Log P 1.5208694 
Molar Refractivity 109.4329 cm3 Polarizability 43.24463 Å3
Polar Surface Area 134.94 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