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(2S)-3-phenyl-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
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ChemBase ID:
200691
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Molecular Formular:
C26H25NO6
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Molecular Mass:
447.4798
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Monoisotopic Mass:
447.16818753
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SMILES and InChIs
SMILES:
c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc1c(c2C)occ1C
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
InChI:
InChI=1S/C26H25NO6/c1-14-13-32-23-16(3)24-20(12-19(14)23)15(2)18(26(31)33-24)9-10-22(28)27-21(25(29)30)11-17-7-5-4-6-8-17/h4-8,12-13,21H,9-11H2,1-3H3,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKey:
ZZRPDWGAWRQBIP-NRFANRHFSA-N
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Cite this record
CBID:200691 http://www.chembase.cn/molecule-200691.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-3-phenyl-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
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IUPAC Traditional name
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(2S)-3-phenyl-2-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}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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3.5723019
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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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2.4308906
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LogD (pH = 7.4)
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1.0004627
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Log P
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4.352974
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Molar Refractivity
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121.895 cm3
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Polarizability
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47.80922 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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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