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(2S,3S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}pentanoic acid
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ChemBase ID:
200024
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Molecular Formular:
C22H29NO6
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Molecular Mass:
403.46876
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Monoisotopic Mass:
403.19948765
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)[C@H](CC)C)C
Canonical SMILES:
CCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@@H]([C@H](CC)C)C(=O)O)C
InChI:
InChI=1S/C22H29NO6/c1-6-8-15-11-18(24)29-20-13(4)17(10-9-16(15)20)28-14(5)21(25)23-19(22(26)27)12(3)7-2/h9-12,14,19H,6-8H2,1-5H3,(H,23,25)(H,26,27)/t12-,14?,19-/m0/s1
InChIKey:
FYRDRWHCLLNEML-YEUZIKDNSA-N
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Cite this record
CBID:200024 http://www.chembase.cn/molecule-200024.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}pentanoic acid
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IUPAC Traditional name
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(2S,3S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propylchromen-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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3.6076853
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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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2.2819905
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LogD (pH = 7.4)
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0.82959104
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Log P
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4.1699343
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Molar Refractivity
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108.0095 cm3
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Polarizability
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41.99562 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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9
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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