Home > Compound List > Compound details
28044-76-0 molecular structure
click picture or here to close

2-{[(tert-butoxy)carbonyl]amino}-2-(thiophen-2-yl)acetic acid

ChemBase ID: 38572
Molecular Formular: C11H15NO4S
Molecular Mass: 257.3061
Monoisotopic Mass: 257.07217897
SMILES and InChIs

SMILES:
c1ccsc1C(C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NC(c1cccs1)C(=O)O
InChI:
InChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-8(9(13)14)7-5-4-6-17-7/h4-6,8H,1-3H3,(H,12,15)(H,13,14)
InChIKey:
CFAJOXPICRIMCA-UHFFFAOYSA-N

Cite this record

CBID:38572 http://www.chembase.cn/molecule-38572.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-2-(thiophen-2-yl)acetic acid
IUPAC Traditional name
[(tert-butoxycarbonyl)amino](thiophen-2-yl)acetic acid
Synonyms
Boc-DL-(2-thienyl)glycine
CAS Number
28044-76-0
MDL Number
MFCD06797203
PubChem SID
161001879
PubChem CID
15591778

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
041461 external link Add to cart Please log in.
Data Source Data ID
PubChem 15591778 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1382318  H Acceptors
H Donor LogD (pH = 5.5) 0.8166242 
LogD (pH = 7.4) -0.8805857  Log P 2.1939325 
Molar Refractivity 62.1242 cm3 Polarizability 24.406477 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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