Home > Compound List > Compound details
164266214 molecular structure
click picture or here to close

(2S)-3-(4-hydroxyphenyl)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanoic acid

ChemBase ID: 210304
Molecular Formular: C19H17N3O5
Molecular Mass: 367.35538
Monoisotopic Mass: 367.11682066
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

Cite this record

CBID:210304 http://www.chembase.cn/molecule-210304.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-(4-hydroxyphenyl)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanoic acid
IUPAC Traditional name
(2S)-3-(4-hydroxyphenyl)-2-[2-(4-oxoquinazolin-3-yl)acetamido]propanoic acid
PubChem SID
164266214
PubChem CID
1791126

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1791126 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4092581  H Acceptors
H Donor LogD (pH = 5.5) -0.99440825 
LogD (pH = 7.4) -2.1981363  Log P 0.7995462 
Molar Refractivity 97.778 cm3 Polarizability 36.182945 Å3
Polar Surface Area 119.3 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle