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164256151 molecular structure
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(2S)-2-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid

ChemBase ID: 200241
Molecular Formular: C21H19NO7
Molecular Mass: 397.37806
Monoisotopic Mass: 397.11615195
SMILES and InChIs

SMILES:
c12c(c(cc(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)ccc(c2C)O
Canonical SMILES:
O=C(Cc1cc(=O)oc2c1ccc(c2C)O)N[C@H](C(=O)O)Cc1ccc(cc1)O
InChI:
InChI=1S/C21H19NO7/c1-11-17(24)7-6-15-13(10-19(26)29-20(11)15)9-18(25)22-16(21(27)28)8-12-2-4-14(23)5-3-12/h2-7,10,16,23-24H,8-9H2,1H3,(H,22,25)(H,27,28)/t16-/m0/s1
InChIKey:
JETXXEFCLPNACM-INIZCTEOSA-N

Cite this record

CBID:200241 http://www.chembase.cn/molecule-200241.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid
PubChem SID
164256151
PubChem CID
6851185

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6851185 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2582474  H Acceptors
H Donor LogD (pH = 5.5) 0.009891035 
LogD (pH = 7.4) -1.2673138  Log P 2.2331793 
Molar Refractivity 103.0164 cm3 Polarizability 39.27374 Å3
Polar Surface Area 133.16 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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