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(2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid
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ChemBase ID:
200081
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Molecular Formular:
C24H25NO6
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Molecular Mass:
423.4584
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Monoisotopic Mass:
423.16818753
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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)Cc1ccccc1
Canonical SMILES:
O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C)N[C@H](C(=O)O)C
InChI:
InChI=1S/C24H25NO6/c1-13-18-10-11-20(30-16(4)22(26)25-15(3)23(27)28)14(2)21(18)31-24(29)19(13)12-17-8-6-5-7-9-17/h5-11,15-16H,12H2,1-4H3,(H,25,26)(H,27,28)/t15-,16?/m0/s1
InChIKey:
QNQORKPXIPGGOB-VYRBHSGPSA-N
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Cite this record
CBID:200081 http://www.chembase.cn/molecule-200081.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-{2-[(3-benzyl-4,8-dimethyl-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-benzyl-4,8-dimethyl-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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3.3807712
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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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1.8167061
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LogD (pH = 7.4)
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0.514959
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Log P
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3.922656
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Molar Refractivity
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114.264 cm3
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Polarizability
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44.20649 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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7
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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