Home > Compound List > Compound details
164251616 molecular structure
click picture or here to close

4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

ChemBase ID: 195706
Molecular Formular: C28H31NO6
Molecular Mass: 477.54884
Monoisotopic Mass: 477.21513772
SMILES and InChIs

SMILES:
c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)CCCC3
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)Cc1ccccc1
InChI:
InChI=1S/C28H31NO6/c1-17-23(15-14-20-19-12-8-9-13-21(19)25(30)34-24(17)20)33-26(31)22(16-18-10-6-5-7-11-18)29-27(32)35-28(2,3)4/h5-7,10-11,14-15,22H,8-9,12-13,16H2,1-4H3,(H,29,32)/t22-/m0/s1
InChIKey:
ZQVVHZMHVXELAX-QFIPXVFZSA-N

Cite this record

CBID:195706 http://www.chembase.cn/molecule-195706.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
IUPAC Traditional name
4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate
PubChem SID
164251616
PubChem CID
1799187

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1799187 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.976894  H Acceptors
H Donor LogD (pH = 5.5) 5.8174567 
LogD (pH = 7.4) 5.817456  Log P 5.8174567 
Molar Refractivity 131.1067 cm3 Polarizability 51.079807 Å3
Polar Surface Area 90.93 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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