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(2S)-4-methyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoic acid
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ChemBase ID:
200808
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Molecular Formular:
C21H27NO6
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Molecular Mass:
389.44218
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Monoisotopic Mass:
389.18383759
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SMILES and InChIs
SMILES:
c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)CC(C)C)C)C)C
Canonical SMILES:
CC(C[C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C)C
InChI:
InChI=1S/C21H27NO6/c1-10(2)9-16(20(24)25)22-19(23)14(6)27-17-8-7-15-11(3)12(4)21(26)28-18(15)13(17)5/h7-8,10,14,16H,9H2,1-6H3,(H,22,23)(H,24,25)/t14?,16-/m0/s1
InChIKey:
CDKWACSMHPTBAQ-WMCAAGNKSA-N
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Cite this record
CBID:200808 http://www.chembase.cn/molecule-200808.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-4-methyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoic acid
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IUPAC Traditional name
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(2S)-4-methyl-2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido}pentanoic 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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3.610479
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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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1.7131455
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LogD (pH = 7.4)
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0.2590389
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Log P
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3.5983934
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Molar Refractivity
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103.2416 cm3
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Polarizability
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40.161476 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