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3-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-4-(methylsulfanyl)butanamido]propanoic acid
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ChemBase ID:
210262
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Molecular Formular:
C16H19N3O5S
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Molecular Mass:
365.40416
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Monoisotopic Mass:
365.10454172
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SMILES and InChIs
SMILES:
n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)NCCC(=O)O)CCSC
Canonical SMILES:
CSCC[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)C(=O)NCCC(=O)O
InChI:
InChI=1S/C16H19N3O5S/c1-25-9-7-12(14(22)17-8-6-13(20)21)19-15(23)10-4-2-3-5-11(10)18-16(19)24/h2-5,12H,6-9H2,1H3,(H,17,22)(H,18,24)(H,20,21)/t12-/m0/s1
InChIKey:
XRQASEJKPLXWQB-LBPRGKRZSA-N
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Cite this record
CBID:210262 http://www.chembase.cn/molecule-210262.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-4-(methylsulfanyl)butanamido]propanoic acid
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IUPAC Traditional name
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3-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-(methylsulfanyl)butanamido]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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3.6938396
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-0.35422984
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LogD (pH = 7.4)
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-1.8574597
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Log P
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1.4505291
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Molar Refractivity
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93.8429 cm3
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Polarizability
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35.11751 Å3
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Polar Surface Area
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115.81 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