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164256133 molecular structure
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(2S)-2-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylbutanoic acid

ChemBase ID: 200223
Molecular Formular: C24H33NO6
Molecular Mass: 431.52192
Monoisotopic Mass: 431.23078778
SMILES and InChIs

SMILES:
c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C)C)CCCCCC
Canonical SMILES:
CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C
InChI:
InChI=1S/C24H33NO6/c1-6-7-8-9-10-18-15(4)17-11-12-19(16(5)22(17)31-24(18)29)30-13-20(26)25-21(14(2)3)23(27)28/h11-12,14,21H,6-10,13H2,1-5H3,(H,25,26)(H,27,28)/t21-/m0/s1
InChIKey:
LTJVSVOSLYDRMO-NRFANRHFSA-N

Cite this record

CBID:200223 http://www.chembase.cn/molecule-200223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylbutanoic acid
IUPAC Traditional name
(2S)-2-{2-[(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}-3-methylbutanoic acid
PubChem SID
164256133
PubChem CID
1757177

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1757177 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4603527  H Acceptors
H Donor LogD (pH = 5.5) 2.8561008 
LogD (pH = 7.4) 1.4990052  Log P 4.8858576 
Molar Refractivity 117.0747 cm3 Polarizability 45.666386 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds 11 
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

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PATENTS

PATENTS

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