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(2S)-2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-phenylpropanoic acid
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ChemBase ID:
200525
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Molecular Formular:
C30H25NO6
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Molecular Mass:
495.5226
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Monoisotopic Mass:
495.16818753
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SMILES and InChIs
SMILES:
c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
InChI:
InChI=1S/C30H25NO6/c1-18-21(12-13-28(32)31-25(29(33)34)14-19-8-4-2-5-9-19)30(35)37-27-16-26-23(15-22(18)27)24(17-36-26)20-10-6-3-7-11-20/h2-11,15-17,25H,12-14H2,1H3,(H,31,32)(H,33,34)/t25-/m0/s1
InChIKey:
KEODIORLKDHMON-VWLOTQADSA-N
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Cite this record
CBID:200525 http://www.chembase.cn/molecule-200525.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-phenylpropanoic acid
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IUPAC Traditional name
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(2S)-2-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)-3-phenylpropanoic 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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3.5543723
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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3.0339952
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LogD (pH = 7.4)
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1.6149276
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Log P
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4.9733562
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Molar Refractivity
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136.9488 cm3
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Polarizability
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55.235447 Å3
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Polar Surface Area
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105.84 Å2
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Rotatable Bonds
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8
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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