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(2S)-2-phenyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetic acid
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ChemBase ID:
200057
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Molecular Formular:
C23H23NO6
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Molecular Mass:
409.43182
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Monoisotopic Mass:
409.15253746
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SMILES and InChIs
SMILES:
c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C)C)C
Canonical SMILES:
CC(C(=O)N[C@@H](c1ccccc1)C(=O)O)Oc1ccc2c(c1C)oc(=O)c(c2C)C
InChI:
InChI=1S/C23H23NO6/c1-12-13(2)23(28)30-20-14(3)18(11-10-17(12)20)29-15(4)21(25)24-19(22(26)27)16-8-6-5-7-9-16/h5-11,15,19H,1-4H3,(H,24,25)(H,26,27)/t15?,19-/m0/s1
InChIKey:
PXQIAAFAJDPCNT-FUBQLUNQSA-N
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Cite this record
CBID:200057 http://www.chembase.cn/molecule-200057.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-phenyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetic acid
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IUPAC Traditional name
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(S)-phenyl({2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido})acetic 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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3.4174619
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.6410818
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LogD (pH = 7.4)
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0.3135068
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Log P
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3.7119486
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Molar Refractivity
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109.432 cm3
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Polarizability
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42.367104 Å3
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Polar Surface Area
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101.93 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