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(2S)-3-methyl-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]pentanoic acid
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ChemBase ID:
210188
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Molecular Formular:
C16H19N3O4
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Molecular Mass:
317.33976
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Monoisotopic Mass:
317.1375561
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SMILES and InChIs
SMILES:
n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@H](C(=O)O)C(CC)C
Canonical SMILES:
CCC([C@@H](C(=O)O)NC(=O)Cn1cnc2c(c1=O)cccc2)C
InChI:
InChI=1S/C16H19N3O4/c1-3-10(2)14(16(22)23)18-13(20)8-19-9-17-12-7-5-4-6-11(12)15(19)21/h4-7,9-10,14H,3,8H2,1-2H3,(H,18,20)(H,22,23)/t10?,14-/m0/s1
InChIKey:
MTODZIVDZDTPKB-SBNLOKMTSA-N
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Cite this record
CBID:210188 http://www.chembase.cn/molecule-210188.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-3-methyl-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]pentanoic acid
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IUPAC Traditional name
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(2S)-3-methyl-2-[2-(4-oxoquinazolin-3-yl)acetamido]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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3.53799
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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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-0.8488322
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LogD (pH = 7.4)
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-2.1761768
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Log P
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0.83080655
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Molar Refractivity
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84.7747 cm3
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Polarizability
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31.507286 Å3
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Polar Surface Area
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99.07 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