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164266172 molecular structure
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3-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-4-(methylsulfanyl)butanamido]propanoic acid

ChemBase ID: 210262
Molecular Formular: C16H19N3O5S
Molecular Mass: 365.40416
Monoisotopic Mass: 365.10454172
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

Cite this record

CBID:210262 http://www.chembase.cn/molecule-210262.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-4-(methylsulfanyl)butanamido]propanoic acid
IUPAC Traditional name
3-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-(methylsulfanyl)butanamido]propanoic acid
PubChem SID
164266172
PubChem CID
1790829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1790829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6938396  H Acceptors
H Donor LogD (pH = 5.5) -0.35422984 
LogD (pH = 7.4) -1.8574597  Log P 1.4505291 
Molar Refractivity 93.8429 cm3 Polarizability 35.11751 Å3
Polar Surface Area 115.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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