Home > Compound List > Compound details
132690-91-6 molecular structure
click picture or here to close

4-[2-amino-3-(tert-butoxy)-3-oxopropyl]benzoic acid

ChemBase ID: 293418
Molecular Formular: C14H19NO4
Molecular Mass: 265.30496
Monoisotopic Mass: 265.13140809
SMILES and InChIs

SMILES:
C(=O)(OC(C)(C)C)C(Cc1ccc(C(=O)O)cc1)N
Canonical SMILES:
NC(C(=O)OC(C)(C)C)Cc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)11(15)8-9-4-6-10(7-5-9)12(16)17/h4-7,11H,8,15H2,1-3H3,(H,16,17)
InChIKey:
CWURYJUXJKXNGE-UHFFFAOYSA-N

Cite this record

CBID:293418 http://www.chembase.cn/molecule-293418.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-amino-3-(tert-butoxy)-3-oxopropyl]benzoic acid
IUPAC Traditional name
4-[2-amino-3-(tert-butoxy)-3-oxopropyl]benzoic acid
Synonyms
4-(2-tert-Butoxycarbonylaminoethyl)benzoic acid
CAS Number
132690-91-6
PubChem SID
180678949
PubChem CID
57347932

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD27436 Please log in.
Data Source Data ID
PubChem 57347932 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0026007  H Acceptors
H Donor LogD (pH = 5.5) -0.2644903 
LogD (pH = 7.4) -0.7536877  Log P -0.27918455 
Molar Refractivity 70.9472 cm3 Polarizability 27.848892 Å3
Polar Surface Area 89.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% 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