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164256272 molecular structure
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(2S)-2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylbutanoic acid

ChemBase ID: 200362
Molecular Formular: C20H25NO6
Molecular Mass: 375.4156
Monoisotopic Mass: 375.16818753
SMILES and InChIs

SMILES:
c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)C(C)C)CCCC
Canonical SMILES:
CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)C(C)C
InChI:
InChI=1S/C20H25NO6/c1-4-5-6-13-9-18(23)27-16-10-14(7-8-15(13)16)26-11-17(22)21-19(12(2)3)20(24)25/h7-10,12,19H,4-6,11H2,1-3H3,(H,21,22)(H,24,25)/t19-/m0/s1
InChIKey:
RTHRIGNITMAFDT-IBGZPJMESA-N

Cite this record

CBID:200362 http://www.chembase.cn/molecule-200362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylbutanoic acid
IUPAC Traditional name
(2S)-2-{2-[(4-butyl-2-oxochromen-7-yl)oxy]acetamido}-3-methylbutanoic acid
PubChem SID
164256272
PubChem CID
1757685

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1757685 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3301957  H Acceptors
H Donor LogD (pH = 5.5) 0.93358624 
LogD (pH = 7.4) -0.33178112  Log P 3.0877485 
Molar Refractivity 98.4744 cm3 Polarizability 38.40106 Å3
Polar Surface Area 101.93 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

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PATENTS

PATENTS

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