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(2S)-2-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid
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ChemBase ID:
200241
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Molecular Formular:
C21H19NO7
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Molecular Mass:
397.37806
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Monoisotopic Mass:
397.11615195
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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
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Cite this record
CBID:200241 http://www.chembase.cn/molecule-200241.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid
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IUPAC Traditional name
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(2S)-2-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.2582474
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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0.009891035
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LogD (pH = 7.4)
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-1.2673138
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Log P
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2.2331793
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Molar Refractivity
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103.0164 cm3
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Polarizability
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39.27374 Å3
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Polar Surface Area
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133.16 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent