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(2S)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid
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ChemBase ID:
200791
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Molecular Formular:
C18H21NO6
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Molecular Mass:
347.36244
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Monoisotopic Mass:
347.1368874
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SMILES and InChIs
SMILES:
c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)C)C)C)C
Canonical SMILES:
O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C)N[C@H](C(=O)O)C
InChI:
InChI=1S/C18H21NO6/c1-8-9(2)18(23)25-15-10(3)14(7-6-13(8)15)24-12(5)16(20)19-11(4)17(21)22/h6-7,11-12H,1-5H3,(H,19,20)(H,21,22)/t11-,12?/m0/s1
InChIKey:
XVYICQFCAUYSAL-PXYINDEMSA-N
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Cite this record
CBID:200791 http://www.chembase.cn/molecule-200791.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid
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IUPAC Traditional name
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(2S)-2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido}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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3.3816957
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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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0.23921654
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LogD (pH = 7.4)
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-1.0631874
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Log P
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2.3442833
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Molar Refractivity
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89.568 cm3
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Polarizability
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34.66615 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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5
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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