Home > Compound List > Compound details
269396-53-4 molecular structure
click picture or here to close

(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(2,4-dichlorophenyl)butanoic acid

ChemBase ID: 39291
Molecular Formular: C15H19Cl2NO4
Molecular Mass: 348.22166
Monoisotopic Mass: 347.06911345
SMILES and InChIs

SMILES:
c1c(ccc(c1Cl)C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)Cl
Canonical SMILES:
OC(=O)C[C@@H](Cc1ccc(cc1Cl)Cl)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(21)18-11(8-13(19)20)6-9-4-5-10(16)7-12(9)17/h4-5,7,11H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t11-/m1/s1
InChIKey:
HGGWEUIYPYFHNX-LLVKDONJSA-N

Cite this record

CBID:39291 http://www.chembase.cn/molecule-39291.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(2,4-dichlorophenyl)butanoic acid
IUPAC Traditional name
(3R)-3-[(tert-butoxycarbonyl)amino]-4-(2,4-dichlorophenyl)butanoic acid
Synonyms
(R)-3-(Boc-amino)-4-(2,4-dichlorophenyl)butyric acid
Boc-(R)-3-amino-4-(2,4-dichlorophenyl)butyric acid
(R)-3-(Boc-氨基)-4-(2,4-二氯苯基)丁酸
CAS Number
269396-53-4
MDL Number
MFCD01860946
PubChem SID
161002598
PubChem CID
7009781

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7009781 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1742215  H Acceptors
H Donor LogD (pH = 5.5) 2.5195131 
LogD (pH = 7.4) 0.81179506  Log P 3.8626254 
Molar Refractivity 84.2232 cm3 Polarizability 33.179386 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
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