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(2S)-3-(4-hydroxyphenyl)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanoic acid
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ChemBase ID:
210304
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Molecular Formular:
C19H17N3O5
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Molecular Mass:
367.35538
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Monoisotopic Mass:
367.11682066
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SMILES and InChIs
SMILES:
n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
Canonical SMILES:
O=C(Cn1cnc2c(c1=O)cccc2)N[C@H](C(=O)O)Cc1ccc(cc1)O
InChI:
InChI=1S/C19H17N3O5/c23-13-7-5-12(6-8-13)9-16(19(26)27)21-17(24)10-22-11-20-15-4-2-1-3-14(15)18(22)25/h1-8,11,16,23H,9-10H2,(H,21,24)(H,26,27)/t16-/m0/s1
InChIKey:
REYQDTRJCUBUEH-INIZCTEOSA-N
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Cite this record
CBID:210304 http://www.chembase.cn/molecule-210304.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-3-(4-hydroxyphenyl)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanoic acid
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IUPAC Traditional name
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(2S)-3-(4-hydroxyphenyl)-2-[2-(4-oxoquinazolin-3-yl)acetamido]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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3.4092581
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-0.99440825
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LogD (pH = 7.4)
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-2.1981363
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Log P
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0.7995462
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Molar Refractivity
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97.778 cm3
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Polarizability
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36.182945 Å3
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Polar Surface Area
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119.3 Å2
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Rotatable Bonds
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6
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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