Home > Compound List > Compound details
1017782-65-8 molecular structure
click picture or here to close

1-({benzyl[(tert-butoxy)carbonyl]amino}sulfonyl)piperidine-3-carboxylic acid

ChemBase ID: 44503
Molecular Formular: C18H26N2O6S
Molecular Mass: 398.47384
Monoisotopic Mass: 398.15115756
SMILES and InChIs

SMILES:
S(=O)(=O)(N(C(=O)OC(C)(C)C)Cc1ccccc1)N1CC(C(=O)O)CCC1
Canonical SMILES:
OC(=O)C1CCCN(C1)S(=O)(=O)N(C(=O)OC(C)(C)C)Cc1ccccc1
InChI:
InChI=1S/C18H26N2O6S/c1-18(2,3)26-17(23)20(12-14-8-5-4-6-9-14)27(24,25)19-11-7-10-15(13-19)16(21)22/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,21,22)
InChIKey:
CDHXXUPJFDHWMI-UHFFFAOYSA-N

Cite this record

CBID:44503 http://www.chembase.cn/molecule-44503.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-({benzyl[(tert-butoxy)carbonyl]amino}sulfonyl)piperidine-3-carboxylic acid
IUPAC Traditional name
1-[benzyl(tert-butoxycarbonyl)aminosulfonyl]piperidine-3-carboxylic acid
Synonyms
1-{[Benzyl(tert-butoxycarbonyl)amino]sulfonyl}-3-piperidinecarboxylic acid
CAS Number
1017782-65-8
MDL Number
MFCD09972238
PubChem SID
162049266
PubChem CID
43811207

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43811207 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.590375  H Acceptors
H Donor LogD (pH = 5.5) 0.39043283 
LogD (pH = 7.4) -1.0512997  Log P 2.2950747 
Molar Refractivity 99.3673 cm3 Polarizability 39.896988 Å3
Polar Surface Area 104.22 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
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