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164265937 molecular structure
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(2S)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid

ChemBase ID: 210027
Molecular Formular: C19H17N3O6
Molecular Mass: 383.35478
Monoisotopic Mass: 383.11173528
SMILES and InChIs

SMILES:
n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
Canonical SMILES:
Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
InChI:
InChI=1S/C19H17N3O6/c23-12-7-5-11(6-8-12)9-15(18(26)27)20-16(24)10-22-17(25)13-3-1-2-4-14(13)21-19(22)28/h1-8,15,23H,9-10H2,(H,20,24)(H,21,28)(H,26,27)/t15-/m0/s1
InChIKey:
CBRJQKFFKGKWNC-HNNXBMFYSA-N

Cite this record

CBID:210027 http://www.chembase.cn/molecule-210027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid
PubChem SID
164265937
PubChem CID
8015720

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8015720 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.218246  H Acceptors
H Donor LogD (pH = 5.5) -0.34532997 
LogD (pH = 7.4) -1.5307513  Log P 1.914849 
Molar Refractivity 98.6547 cm3 Polarizability 36.726715 Å3
Polar Surface Area 136.04 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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